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prod.4.log

David Mobley, 11/26/2014 05:22 AM

 
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Log file opened on Tue Apr  1 21:22:33 2014
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Host: compute-12-25.local  pid: 37424  nodeid: 0  nnodes:  1
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Gromacs version:    VERSION 4.6.2-dev-20130430-8d37c3e
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GIT SHA1 hash:      8d37c3e0da5ad2925a456d6c4200ecbf6c01e5d3
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Branched from:      d13fc4831999af27c4ccd6fb8b969663e5d40cbd (1 newer local commits)
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Precision:          single
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Memory model:       64 bit
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MPI library:        thread_mpi
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OpenMP support:     enabled
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GPU support:        disabled
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invsqrt routine:    gmx_software_invsqrt(x)
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CPU acceleration:   SSE2
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FFT library:        fftw-3.1.2
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Large file support: enabled
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RDTSCP usage:       enabled
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Built on:           Tue Apr 30 16:51:08 PDT 2013
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Built by:           dmobley@gplogin2.local [CMAKE]
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Build OS/arch:      Linux 2.6.18-194.26.1.el5 x86_64
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Build CPU vendor:   AuthenticAMD
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Build CPU brand:    Quad-Core AMD Opteron(tm) Processor 2384
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Build CPU family:   16   Model: 4   Stepping: 2
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Build CPU features: apic clfsh cmov cx8 cx16 htt lahf_lm misalignsse mmx msr nonstop_tsc pdpe1gb popcnt pse rdtscp sse2 sse3 sse4a
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C compiler:         /usr/bin/gcc GNU gcc (GCC) 4.1.2 20080704 (Red Hat 4.1.2-48)
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C compiler flags:   -msse2   -Wextra -Wno-missing-field-initializers -Wno-sign-compare -Wall -Wno-unused -Wunused-value   -fomit-frame-pointer -funroll-all-loops  -O3 -DNDEBUG
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                         :-)  G  R  O  M  A  C  S  (-:
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               ??????ߐ?߰??????߲????????ߖ?߾?????ߙ??߬??????
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                  :-)  VERSION 4.6.2-dev-20130430-8d37c3e  (-:
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        Contributions from Mark Abraham, Emile Apol, Rossen Apostolov, 
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           Herman J.C. Berendsen, Aldert van Buuren, Pär Bjelkmar,  
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     Rudi van Drunen, Anton Feenstra, Gerrit Groenhof, Christoph Junghans, 
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        Peter Kasson, Carsten Kutzner, Per Larsson, Pieter Meulenhoff, 
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           Teemu Murtola, Szilard Pall, Sander Pronk, Roland Schulz, 
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                Michael Shirts, Alfons Sijbers, Peter Tieleman,
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               Berk Hess, David van der Spoel, and Erik Lindahl.
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       Copyright (c) 1991-2000, University of Groningen, The Netherlands.
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         Copyright (c) 2001-2012,2013, The GROMACS development team at
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        Uppsala University & The Royal Institute of Technology, Sweden.
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            check out http://www.gromacs.org for more information.
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         This program is free software; you can redistribute it and/or
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       modify it under the terms of the GNU Lesser General Public License
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        as published by the Free Software Foundation; either version 2.1
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             of the License, or (at your option) any later version.
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          :-)  /home/dmobley/local/gromacs-4.6.2.beta2/bin/mdrun  (-:
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++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
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B. Hess and C. Kutzner and D. van der Spoel and E. Lindahl
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GROMACS 4: Algorithms for highly efficient, load-balanced, and scalable
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molecular simulation
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J. Chem. Theory Comput. 4 (2008) pp. 435-447
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-------- -------- --- Thank You --- -------- --------
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++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
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D. van der Spoel, E. Lindahl, B. Hess, G. Groenhof, A. E. Mark and H. J. C.
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Berendsen
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GROMACS: Fast, Flexible and Free
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J. Comp. Chem. 26 (2005) pp. 1701-1719
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-------- -------- --- Thank You --- -------- --------
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++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
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E. Lindahl and B. Hess and D. van der Spoel
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GROMACS 3.0: A package for molecular simulation and trajectory analysis
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J. Mol. Mod. 7 (2001) pp. 306-317
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-------- -------- --- Thank You --- -------- --------
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++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
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H. J. C. Berendsen, D. van der Spoel and R. van Drunen
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GROMACS: A message-passing parallel molecular dynamics implementation
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Comp. Phys. Comm. 91 (1995) pp. 43-56
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-------- -------- --- Thank You --- -------- --------
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Input Parameters:
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   integrator           = sd
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   nsteps               = 2500000
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   init-step            = 0
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   cutoff-scheme        = Group
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   ns_type              = Grid
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   nstlist              = 10
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   ndelta               = 2
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   nstcomm              = 100
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   comm-mode            = Linear
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   nstlog               = 100
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   nstxout              = 5000
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   nstvout              = 0
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   nstfout              = 0
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   nstcalcenergy        = 100
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   nstenergy            = 100
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   nstxtcout            = 0
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   init-t               = 0
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   delta-t              = 0.002
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   xtcprec              = 1000
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   fourierspacing       = 0.1
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   nkx                  = 48
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   nky                  = 48
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   nkz                  = 48
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   pme-order            = 6
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   ewald-rtol           = 1e-06
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   ewald-geometry       = 0
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   epsilon-surface      = 0
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   optimize-fft         = TRUE
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   ePBC                 = xyz
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   bPeriodicMols        = FALSE
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   bContinuation        = FALSE
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   bShakeSOR            = FALSE
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   etc                  = No
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   bPrintNHChains       = FALSE
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   nsttcouple           = -1
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   epc                  = Parrinello-Rahman
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   epctype              = Isotropic
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   nstpcouple           = 10
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   tau-p                = 10
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   ref-p (3x3):
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      ref-p[    0]={ 9.87000e-01,  0.00000e+00,  0.00000e+00}
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      ref-p[    1]={ 0.00000e+00,  9.87000e-01,  0.00000e+00}
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      ref-p[    2]={ 0.00000e+00,  0.00000e+00,  9.87000e-01}
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   compress (3x3):
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      compress[    0]={ 4.50000e-05,  0.00000e+00,  0.00000e+00}
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      compress[    1]={ 0.00000e+00,  4.50000e-05,  0.00000e+00}
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      compress[    2]={ 0.00000e+00,  0.00000e+00,  4.50000e-05}
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   refcoord-scaling     = No
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   posres-com (3):
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      posres-com[0]= 0.00000e+00
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      posres-com[1]= 0.00000e+00
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      posres-com[2]= 0.00000e+00
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   posres-comB (3):
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      posres-comB[0]= 0.00000e+00
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      posres-comB[1]= 0.00000e+00
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      posres-comB[2]= 0.00000e+00
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   verlet-buffer-drift  = 0.005
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   rlist                = 1.2
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   rlistlong            = 1.2
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   nstcalclr            = 0
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   rtpi                 = 0.05
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   coulombtype          = PME
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   coulomb-modifier     = None
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   rcoulomb-switch      = 0
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   rcoulomb             = 1.2
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   vdwtype              = Switch
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   vdw-modifier         = None
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   rvdw-switch          = 0.9
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   rvdw                 = 1
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   epsilon-r            = 1
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   epsilon-rf           = inf
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   tabext               = 1
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   implicit-solvent     = No
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   gb-algorithm         = Still
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   gb-epsilon-solvent   = 80
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   nstgbradii           = 1
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   rgbradii             = 1
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   gb-saltconc          = 0
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   gb-obc-alpha         = 1
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   gb-obc-beta          = 0.8
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   gb-obc-gamma         = 4.85
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   gb-dielectric-offset = 0.009
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   sa-algorithm         = Ace-approximation
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   sa-surface-tension   = 2.05016
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   DispCorr             = AllEnerPres
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   bSimTemp             = FALSE
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   free-energy          = yes
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   nstdhdl              = 100
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   init-lambda-state    = 4
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   init-lambda          = -1
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   delta-lambda         = 0
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   n-lambdas            = 20
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   separate-dvdl:
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       fep-lambdas =   TRUE
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      mass-lambdas =   FALSE
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      coul-lambdas =   FALSE
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       vdw-lambdas =   TRUE
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    bonded-lambdas =   FALSE
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 restraint-lambdas =   FALSE
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temperature-lambdas =   FALSE
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all-lambdas:
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       fep-lambdas =            0        0.25         0.5        0.75           1           1           1           1           1           1           1           1           1           1           1           1           1           1           1           1
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      mass-lambdas =            0        0.25         0.5        0.75           1           1           1           1           1           1           1           1           1           1           1           1           1           1           1           1
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      coul-lambdas =            0        0.25         0.5        0.75           1           1           1           1           1           1           1           1           1           1           1           1           1           1           1           1
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       vdw-lambdas =            0           0           0           0           0        0.05         0.1         0.2         0.3         0.4         0.5         0.6        0.65         0.7        0.75         0.8        0.85         0.9        0.95           1
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    bonded-lambdas =            0        0.25         0.5        0.75           1           1           1           1           1           1           1           1           1           1           1           1           1           1           1           1
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 restraint-lambdas =            0        0.25         0.5        0.75           1           1           1           1           1           1           1           1           1           1           1           1           1           1           1           1
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temperature-lambdas =            0        0.25         0.5        0.75           1           1           1           1           1           1           1           1           1           1           1           1           1           1           1           1
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   calc-lambda-neighbors = -1
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   sc-alpha             = 0.5
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   bScCoul              = FALSE
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   bScPrintEnergy       = FALSE
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   sc-power             = 1
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   sc-r-power           = 6
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   sc-sigma             = 0.3
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   sc-sigma-min         = 0.3
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   separate-dhdl-file   = yes
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   dhdl-derivatives     = yes
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   dh-hist-size         = 0
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   dh-hist-spacing      = 0.1
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   nwall                = 0
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   wall-type            = 9-3
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   wall-atomtype[0]     = -1
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   wall-atomtype[1]     = -1
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   wall-density[0]      = 0
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   wall-density[1]      = 0
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   wall-ewald-zfac      = 3
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   pull                 = no
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   rotation             = FALSE
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   disre                = No
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   disre-weighting      = Conservative
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   disre-mixed          = FALSE
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   dr-fc                = 1000
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   dr-tau               = 0
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   nstdisreout          = 100
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   orires-fc            = 0
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   orires-tau           = 0
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   nstorireout          = 100
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   dihre-fc             = 0
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   em-stepsize          = 0.01
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   em-tol               = 100
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   niter                = 20
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   fc-stepsize          = 0
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   nstcgsteep           = 1000
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   nbfgscorr            = 10
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   ConstAlg             = Lincs
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   shake-tol            = 0.0001
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   lincs-order          = 12
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   lincs-warnangle      = 30
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   lincs-iter           = 1
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   bd-fric              = 0
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   ld-seed              = 1993
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   cos-accel            = 0
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   deform (3x3):
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      deform[    0]={ 0.00000e+00,  0.00000e+00,  0.00000e+00}
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      deform[    1]={ 0.00000e+00,  0.00000e+00,  0.00000e+00}
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      deform[    2]={ 0.00000e+00,  0.00000e+00,  0.00000e+00}
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   adress               = FALSE
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   userint1             = 0
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   userint2             = 0
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   userint3             = 0
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   userint4             = 0
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   userreal1            = 0
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   userreal2            = 0
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   userreal3            = 0
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   userreal4            = 0
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grpopts:
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   nrdf:       19263
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   ref-t:      298.15
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   tau-t:           2
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anneal:          No
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ann-npoints:           0
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   acc:	           0           0           0
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   nfreeze:           N           N           N
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   energygrp-flags[  0]: 0
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   efield-x:
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      n = 0
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   efield-xt:
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      n = 0
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   efield-y:
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      n = 0
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   efield-yt:
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      n = 0
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   efield-z:
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      n = 0
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   efield-zt:
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      n = 0
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   bQMMM                = FALSE
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   QMconstraints        = 0
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   QMMMscheme           = 0
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   scalefactor          = 1
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qm-opts:
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   ngQM                 = 0
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Using 1 MPI thread
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Detecting CPU-specific acceleration.
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Present hardware specification:
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Vendor: AuthenticAMD
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Brand:  AMD Opteron(TM) Processor 6276                 
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Family: 21  Model:  1  Stepping:  2
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Features: aes apic avx clfsh cmov cx8 cx16 fma4 htt lahf_lm misalignsse mmx msr nonstop_tsc pclmuldq pdpe1gb popcnt pse rdtscp sse2 sse3 sse4a sse4.1 sse4.2 ssse3 xop
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Acceleration most likely to fit this hardware: AVX_128_FMA
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Acceleration selected at GROMACS compile time: SSE2
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Binary not matching hardware - you might be losing performance.
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Acceleration most likely to fit this hardware: AVX_128_FMA
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Acceleration selected at GROMACS compile time: SSE2
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Table routines are used for coulomb: FALSE
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Table routines are used for vdw:     TRUE
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Will do PME sum in reciprocal space.
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++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
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U. Essmann, L. Perera, M. L. Berkowitz, T. Darden, H. Lee and L. G. Pedersen 
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A smooth particle mesh Ewald method
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J. Chem. Phys. 103 (1995) pp. 8577-8592
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-------- -------- --- Thank You --- -------- --------
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Will do ordinary reciprocal space Ewald sum.
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Using a Gaussian width (1/beta) of 0.34693 nm for Ewald
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Using shifted Lennard-Jones, switch between 0.9 and 1 nm
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Cut-off's:   NS: 1.2   Coulomb: 1.2   LJ: 1
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Long Range LJ corr.: <C6> 5.1253e-04, <C12> 5.6493e-07
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System total charge, top. A: -0.030 top. B: -0.030
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Generated table with 1100 data points for Ewald.
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Tabscale = 500 points/nm
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Generated table with 1100 data points for LJ6Switch.
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Tabscale = 500 points/nm
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Generated table with 1100 data points for LJ12Switch.
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Tabscale = 500 points/nm
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Generated table with 1100 data points for 1-4 COUL.
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Tabscale = 500 points/nm
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Generated table with 1100 data points for 1-4 LJ6.
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Tabscale = 500 points/nm
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Generated table with 1100 data points for 1-4 LJ12.
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Tabscale = 500 points/nm
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Potential shift: LJ r^-12: 0.000 r^-6 0.000, Ewald 0.000e+00
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Initialized non-bonded Ewald correction tables, spacing: 6.87e-04 size: 3205
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There are 15 atoms and 15 charges for free energy perturbation
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Removing pbc first time
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Initializing LINear Constraint Solver
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++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
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B. Hess and H. Bekker and H. J. C. Berendsen and J. G. E. M. Fraaije
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LINCS: A Linear Constraint Solver for molecular simulations
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J. Comp. Chem. 18 (1997) pp. 1463-1472
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-------- -------- --- Thank You --- -------- --------
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The number of constraints is 5910
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Initial vector of lambda components:[     1.0000     1.0000     1.0000     0.0000     1.0000     1.0000     1.0000 ]
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Center of mass motion removal mode is Linear
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We have the following groups for center of mass motion removal:
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  0:  rest
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There are: 8392 Atoms
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Max number of connections per atom is 78
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Total number of connections is 229106
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Max number of graph edges per atom is 4
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Total number of graph edges is 15802
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Constraining the starting coordinates (step 0)
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Constraining the coordinates at t0-dt (step 0)
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RMS relative constraint deviation after constraining: 3.41e-06
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Initial temperature: 297.465 K
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Started mdrun on node 0 Tue Apr  1 21:22:33 2014
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           Step           Time         Lambda
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              0        0.00000        1.00000
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Grid: 6 x 6 x 6 cells
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   Energies (kJ/mol)
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           Bond          Angle    Proper Dih.  Improper Dih.          LJ-14
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    2.71008e+03    1.54687e+04    4.49714e+03    3.18854e+00    3.11343e+03
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     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)   Coul. recip.
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   -6.89172e+02   -1.19003e+04   -9.14380e+02    6.22720e+02    1.07059e+03
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      Potential    Kinetic En.   Total Energy    Temperature Pres. DC (bar)
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    1.39820e+04    2.56723e+04    3.96543e+04    3.20579e+02   -1.57164e+02
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 Pressure (bar)    dVremain/dl       dVvdw/dl   Constr. rmsd  Constr.2 rmsd
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    4.54309e+02    9.09626e-02    6.25364e+01    4.48504e-06    4.46048e-06
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           Step           Time         Lambda
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            100        0.20000        1.00000
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   Energies (kJ/mol)
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           Bond          Angle    Proper Dih.  Improper Dih.          LJ-14
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    2.78985e+03    1.60516e+04    4.41909e+03    6.61482e+00    3.18335e+03
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     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)   Coul. recip.
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   -6.69135e+02   -1.18772e+04   -9.14334e+02    6.95844e+02    1.07684e+03
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      Potential    Kinetic En.   Total Energy    Temperature Pres. DC (bar)
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    1.47625e+04    2.48894e+04    3.96519e+04    3.10802e+02   -1.57148e+02
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 Pressure (bar)    dVremain/dl       dVvdw/dl   Constr. rmsd  Constr.2 rmsd
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    1.18736e+01   -2.49091e-01    4.61504e+01    3.91775e-06    3.93829e-06
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           Step           Time         Lambda
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            200        0.40000        1.00000
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   Energies (kJ/mol)
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           Bond          Angle    Proper Dih.  Improper Dih.          LJ-14
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    2.66911e+03    1.62143e+04    4.51464e+03    9.08783e+00    3.12470e+03
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     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)   Coul. recip.
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   -7.08480e+02   -1.17908e+04   -9.14397e+02    5.53614e+02    1.07733e+03
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      Potential    Kinetic En.   Total Energy    Temperature Pres. DC (bar)
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    1.47491e+04    2.45373e+04    3.92864e+04    3.06405e+02   -1.57169e+02
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 Pressure (bar)    dVremain/dl       dVvdw/dl   Constr. rmsd  Constr.2 rmsd
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   -2.99342e+02   -4.30008e-01    5.74901e+01    3.77765e-06    3.76638e-06
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           Step           Time         Lambda
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            300        0.60000        1.00000
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   Energies (kJ/mol)
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           Bond          Angle    Proper Dih.  Improper Dih.          LJ-14
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    2.70182e+03    1.58661e+04    4.53032e+03    3.45810e+00    3.13067e+03
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     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)   Coul. recip.
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   -6.65103e+02   -1.18852e+04   -9.14454e+02    6.25400e+02    1.07033e+03
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      Potential    Kinetic En.   Total Energy    Temperature Pres. DC (bar)
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    1.44634e+04    2.49350e+04    3.93983e+04    3.11371e+02   -1.57189e+02
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 Pressure (bar)    dVremain/dl       dVvdw/dl   Constr. rmsd  Constr.2 rmsd
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    9.88108e+01    2.81662e-01    5.63363e+01    3.68111e-06    3.67856e-06
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           Step           Time         Lambda
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            400        0.80000        1.00000
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   Energies (kJ/mol)
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           Bond          Angle    Proper Dih.  Improper Dih.          LJ-14
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    2.62904e+03    1.57708e+04    4.60328e+03    6.16669e+00    3.17940e+03
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     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)   Coul. recip.
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   -6.85066e+02   -1.18798e+04   -9.14474e+02    6.38603e+02    1.07479e+03
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      Potential    Kinetic En.   Total Energy    Temperature Pres. DC (bar)
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    1.44227e+04    2.49335e+04    3.93562e+04    3.11353e+02   -1.57196e+02
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 Pressure (bar)    dVremain/dl       dVvdw/dl   Constr. rmsd  Constr.2 rmsd
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    7.40772e+01    4.30140e-01    2.51012e+01    3.66366e-06    3.69256e-06
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           Step           Time         Lambda
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            500        1.00000        1.00000
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   Energies (kJ/mol)
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           Bond          Angle    Proper Dih.  Improper Dih.          LJ-14
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    2.61165e+03    1.57472e+04    4.49662e+03    3.11725e+00    3.11946e+03
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     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)   Coul. recip.
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   -6.45473e+02   -1.17171e+04   -9.14480e+02    6.96934e+02    1.07130e+03
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      Potential    Kinetic En.   Total Energy    Temperature Pres. DC (bar)
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    1.44692e+04    2.46118e+04    3.90810e+04    3.07335e+02   -1.57198e+02
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 Pressure (bar)    dVremain/dl       dVvdw/dl   Constr. rmsd  Constr.2 rmsd
433
    4.61228e+01    4.52305e-01    2.69753e+01    3.68946e-06    3.66330e-06
434

    
435
           Step           Time         Lambda
436
            600        1.20000        1.00000
437

    
438
   Energies (kJ/mol)
439
           Bond          Angle    Proper Dih.  Improper Dih.          LJ-14
440
    2.68047e+03    1.56172e+04    4.51241e+03    3.70435e+00    3.13030e+03
441
     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)   Coul. recip.
442
   -7.37292e+02   -1.19112e+04   -9.14462e+02    5.97834e+02    1.07649e+03
443
      Potential    Kinetic En.   Total Energy    Temperature Pres. DC (bar)
444
    1.40554e+04    2.49742e+04    3.90297e+04    3.11861e+02   -1.57192e+02
445
 Pressure (bar)    dVremain/dl       dVvdw/dl   Constr. rmsd  Constr.2 rmsd
446
   -1.53442e+02   -4.22486e-01    5.15808e+01    3.62169e-06    3.62388e-06
447

    
448
           Step           Time         Lambda
449
            700        1.40000        1.00000
450

    
451
   Energies (kJ/mol)
452
           Bond          Angle    Proper Dih.  Improper Dih.          LJ-14
453
    2.60143e+03    1.56832e+04    4.47938e+03    2.89126e+00    3.16537e+03
454
     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)   Coul. recip.
455
   -6.45359e+02   -1.18546e+04   -9.14516e+02    5.02628e+02    1.07234e+03
456
      Potential    Kinetic En.   Total Energy    Temperature Pres. DC (bar)
457
    1.40928e+04    2.47542e+04    3.88470e+04    3.09114e+02   -1.57211e+02
458
 Pressure (bar)    dVremain/dl       dVvdw/dl   Constr. rmsd  Constr.2 rmsd
459
    2.23353e+02    3.42819e-01   -1.39602e+01    3.67401e-06    3.69425e-06
460

    
461
           Step           Time         Lambda
462
            800        1.60000        1.00000
463

    
464
   Energies (kJ/mol)
465
           Bond          Angle    Proper Dih.  Improper Dih.          LJ-14
466
    2.62795e+03    1.56980e+04    4.53050e+03    4.82381e+00    3.13475e+03
467
     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)   Coul. recip.
468
   -7.06958e+02   -1.18782e+04   -9.14490e+02    5.56544e+02    1.07593e+03
469
      Potential    Kinetic En.   Total Energy    Temperature Pres. DC (bar)
470
    1.41289e+04    2.47919e+04    3.89208e+04    3.09585e+02   -1.57201e+02
471
 Pressure (bar)    dVremain/dl       dVvdw/dl   Constr. rmsd  Constr.2 rmsd
472
   -4.24090e+02   -1.50530e+00    6.41109e+01    3.58031e-06    3.56583e-06
473

    
474
           Step           Time         Lambda
475
            900        1.80000        1.00000
476

    
477
   Energies (kJ/mol)
478
           Bond          Angle    Proper Dih.  Improper Dih.          LJ-14
479
    2.58536e+03    1.57429e+04    4.58521e+03    4.38523e+00    3.11902e+03
480
     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)   Coul. recip.
481
   -6.40221e+02   -1.18586e+04   -9.14426e+02    5.19224e+02    1.07375e+03
482
      Potential    Kinetic En.   Total Energy    Temperature Pres. DC (bar)
483
    1.42166e+04    2.48421e+04    3.90587e+04    3.10212e+02   -1.57180e+02
484
 Pressure (bar)    dVremain/dl       dVvdw/dl   Constr. rmsd  Constr.2 rmsd
485
   -5.31416e+01   -1.31534e+00    3.64467e+01    3.58129e-06    3.57149e-06
486

    
487
           Step           Time         Lambda
488
           1000        2.00000        1.00000
489

    
490
   Energies (kJ/mol)
491
           Bond          Angle    Proper Dih.  Improper Dih.          LJ-14
492
    2.56685e+03    1.55551e+04    4.60417e+03    5.06350e+00    3.12492e+03
493
     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)   Coul. recip.
494
   -7.13197e+02   -1.19639e+04   -9.14409e+02    5.16138e+02    1.07524e+03
495
      Potential    Kinetic En.   Total Energy    Temperature Pres. DC (bar)
496
    1.38560e+04    2.49546e+04    3.88105e+04    3.11616e+02   -1.57174e+02
497
 Pressure (bar)    dVremain/dl       dVvdw/dl   Constr. rmsd  Constr.2 rmsd
498
    3.93384e+02   -5.46538e-01    5.28298e+01    3.76290e-06    3.74993e-06
499

    
500
           Step           Time         Lambda
501
           1100        2.20000        1.00000
502

    
503
   Energies (kJ/mol)
504
           Bond          Angle    Proper Dih.  Improper Dih.          LJ-14
505
    2.72110e+03    1.53038e+04    4.65823e+03    3.23120e+00    3.17518e+03
506
     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)   Coul. recip.
507
   -6.76053e+02   -1.19232e+04   -9.14316e+02    6.00294e+02    1.07846e+03
508
      Potential    Kinetic En.   Total Energy    Temperature Pres. DC (bar)
509
    1.40267e+04    2.44799e+04    3.85065e+04    3.05688e+02   -1.57142e+02
510
 Pressure (bar)    dVremain/dl       dVvdw/dl   Constr. rmsd  Constr.2 rmsd
511
   -1.05027e+02    6.00905e-01    4.44533e+01    3.53516e-06    3.54739e-06
512

    
513
           Step           Time         Lambda
514
           1200        2.40000        1.00000
515

    
516
   Energies (kJ/mol)
517
           Bond          Angle    Proper Dih.  Improper Dih.          LJ-14
518
    2.61802e+03    1.55801e+04    4.46521e+03    3.69127e+00    3.11314e+03
519
     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)   Coul. recip.
520
   -6.99789e+02   -1.18559e+04   -9.14165e+02    6.03533e+02    1.07870e+03
521
      Potential    Kinetic En.   Total Energy    Temperature Pres. DC (bar)
522
    1.39926e+04    2.43537e+04    3.83463e+04    3.04113e+02   -1.57090e+02
523
 Pressure (bar)    dVremain/dl       dVvdw/dl   Constr. rmsd  Constr.2 rmsd
524
    3.04782e+02    3.06440e-01    5.94621e+01    3.50636e-06    3.53609e-06
525

    
526
           Step           Time         Lambda
527
           1300        2.60000        1.00000
528

    
529
   Energies (kJ/mol)
530
           Bond          Angle    Proper Dih.  Improper Dih.          LJ-14
531
    2.68660e+03    1.53995e+04    4.54339e+03    4.62068e+00    3.08882e+03
532
     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)   Coul. recip.
533
   -6.60375e+02   -1.18734e+04   -9.13989e+02    5.06793e+02    1.07485e+03
534
      Potential    Kinetic En.   Total Energy    Temperature Pres. DC (bar)
535
    1.38568e+04    2.43338e+04    3.81906e+04    3.03864e+02   -1.57029e+02
536
 Pressure (bar)    dVremain/dl       dVvdw/dl   Constr. rmsd  Constr.2 rmsd
537
   -4.35064e+02   -4.61470e-01    2.52603e+01    3.46233e-06    3.48178e-06
538

    
539
           Step           Time         Lambda
540
           1400        2.80000        1.00000
541

    
542
   Energies (kJ/mol)
543
           Bond          Angle    Proper Dih.  Improper Dih.          LJ-14
544
    2.56034e+03    1.53928e+04    4.38553e+03    5.23224e+00    3.08464e+03
545
     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)   Coul. recip.
546
   -6.73632e+02   -1.19428e+04   -9.13798e+02    5.99025e+02    1.07137e+03
547
      Potential    Kinetic En.   Total Energy    Temperature Pres. DC (bar)
548
    1.35687e+04    2.46244e+04    3.81931e+04    3.07493e+02   -1.56964e+02
549
 Pressure (bar)    dVremain/dl       dVvdw/dl   Constr. rmsd  Constr.2 rmsd
550
    2.68587e+02   -2.76231e-01    3.16794e+01    3.57743e-06    3.58516e-06
551

    
552
           Step           Time         Lambda
553
           1500        3.00000        1.00000
554

    
555
   Energies (kJ/mol)
556
           Bond          Angle    Proper Dih.  Improper Dih.          LJ-14
557
    2.60987e+03    1.56064e+04    4.58247e+03    3.36502e+00    3.15504e+03
558
     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)   Coul. recip.
559
   -6.52445e+02   -1.19061e+04   -9.13584e+02    5.76741e+02    1.06977e+03
560
      Potential    Kinetic En.   Total Energy    Temperature Pres. DC (bar)
561
    1.41316e+04    2.39288e+04    3.80604e+04    2.98807e+02   -1.56890e+02
562
 Pressure (bar)    dVremain/dl       dVvdw/dl   Constr. rmsd  Constr.2 rmsd
563
   -3.02803e+02    3.68884e-01    2.97961e+01    3.42486e-06    3.40935e-06
564

    
565
           Step           Time         Lambda
566
           1600        3.20000        1.00000
567

    
568
   Energies (kJ/mol)
569
           Bond          Angle    Proper Dih.  Improper Dih.          LJ-14
570
    2.60756e+03    1.50963e+04    4.48179e+03    6.16804e+00    3.11691e+03
571
     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)   Coul. recip.
572
   -7.02266e+02   -1.18015e+04   -9.13411e+02    5.00914e+02    1.07697e+03
573
      Potential    Kinetic En.   Total Energy    Temperature Pres. DC (bar)
574
    1.34694e+04    2.44838e+04    3.79532e+04    3.05737e+02   -1.56831e+02
575
 Pressure (bar)    dVremain/dl       dVvdw/dl   Constr. rmsd  Constr.2 rmsd
576
    3.03548e+02    1.87738e-01    4.56280e+01    3.61655e-06    3.59181e-06
577

    
578
           Step           Time         Lambda
579
           1700        3.40000        1.00000
580

    
581
   Energies (kJ/mol)
582
           Bond          Angle    Proper Dih.  Improper Dih.          LJ-14
583
    2.87433e+03    1.55028e+04    4.46468e+03    2.55551e+00    3.10991e+03
584
     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)   Coul. recip.
585
   -6.82532e+02   -1.20206e+04   -9.13181e+02    4.03791e+02    1.07042e+03
586
      Potential    Kinetic En.   Total Energy    Temperature Pres. DC (bar)
587
    1.38122e+04    2.41060e+04    3.79183e+04    3.01020e+02   -1.56752e+02
588
 Pressure (bar)    dVremain/dl       dVvdw/dl   Constr. rmsd  Constr.2 rmsd
589
   -4.52639e+02    7.74479e-01    4.92638e+01    3.49696e-06    3.51223e-06
590

    
591
           Step           Time         Lambda
592
           1800        3.60000        1.00000
593

    
594
   Energies (kJ/mol)
595
           Bond          Angle    Proper Dih.  Improper Dih.          LJ-14
596
    2.58296e+03    1.53274e+04    4.47227e+03    7.67040e+00    3.10946e+03
597
     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)   Coul. recip.
598
   -6.94592e+02   -1.18647e+04   -9.13000e+02    6.73096e+02    1.07149e+03
599
      Potential    Kinetic En.   Total Energy    Temperature Pres. DC (bar)
600
    1.37720e+04    2.42913e+04    3.80633e+04    3.03333e+02   -1.56690e+02
601
 Pressure (bar)    dVremain/dl       dVvdw/dl   Constr. rmsd  Constr.2 rmsd
602
    2.15195e+02    7.20673e-01    2.48311e+01    3.41948e-06    3.43216e-06
603

    
604
           Step           Time         Lambda
605
           1900        3.80000        1.00000
606

    
607
   Energies (kJ/mol)
608
           Bond          Angle    Proper Dih.  Improper Dih.          LJ-14
609
    2.54835e+03    1.52565e+04    4.43800e+03    2.54495e+00    3.09524e+03
610
     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)   Coul. recip.
611
   -7.35425e+02   -1.17787e+04   -9.12863e+02    6.07429e+02    1.07461e+03
612
      Potential    Kinetic En.   Total Energy    Temperature Pres. DC (bar)
613
    1.35957e+04    2.42766e+04    3.78723e+04    3.03149e+02   -1.56643e+02
614
 Pressure (bar)    dVremain/dl       dVvdw/dl   Constr. rmsd  Constr.2 rmsd
615
   -1.61462e+02    1.02040e+00    4.57704e+01    3.56194e-06    3.56384e-06
616

    
617
           Step           Time         Lambda
618
           2000        4.00000        1.00000
619

    
620
   Energies (kJ/mol)
621
           Bond          Angle    Proper Dih.  Improper Dih.          LJ-14
622
    2.77014e+03    1.50766e+04    4.46073e+03    4.44290e+00    3.15801e+03
623
     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)   Coul. recip.
624
   -7.00386e+02   -1.17226e+04   -9.12755e+02    4.72339e+02    1.07278e+03
625
      Potential    Kinetic En.   Total Energy    Temperature Pres. DC (bar)
626
    1.36793e+04    2.39888e+04    3.76681e+04    2.99555e+02   -1.56606e+02
627
 Pressure (bar)    dVremain/dl       dVvdw/dl   Constr. rmsd  Constr.2 rmsd
628
   -3.73423e+02    3.11027e-01    5.45910e+01    3.36718e-06    3.36750e-06
629

    
630
           Step           Time         Lambda
631
           2100        4.20000        1.00000
632

    
633
   Energies (kJ/mol)
634
           Bond          Angle    Proper Dih.  Improper Dih.          LJ-14
635
    2.60953e+03    1.54451e+04    4.34538e+03    4.48955e+00    3.19214e+03
636
     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)   Coul. recip.
637
   -7.15130e+02   -1.18302e+04   -9.12650e+02    6.17040e+02    1.07270e+03
638
      Potential    Kinetic En.   Total Energy    Temperature Pres. DC (bar)
639
    1.38283e+04    2.41412e+04    3.79695e+04    3.01459e+02   -1.56570e+02
640
 Pressure (bar)    dVremain/dl       dVvdw/dl   Constr. rmsd  Constr.2 rmsd
641
    6.89113e+02    1.05892e-01    5.91589e+01    3.41419e-06    3.42339e-06
642

    
643
           Step           Time         Lambda
644
           2200        4.40000        1.00000
645

    
646
   Energies (kJ/mol)
647
           Bond          Angle    Proper Dih.  Improper Dih.          LJ-14
648
    2.56198e+03    1.55773e+04    4.56227e+03    1.15325e+01    3.13033e+03
649
     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)   Coul. recip.
650
   -6.97673e+02   -1.18798e+04   -9.12534e+02    6.00757e+02    1.07710e+03
651
      Potential    Kinetic En.   Total Energy    Temperature Pres. DC (bar)
652
    1.40313e+04    2.40350e+04    3.80663e+04    3.00133e+02   -1.56530e+02
653
 Pressure (bar)    dVremain/dl       dVvdw/dl   Constr. rmsd  Constr.2 rmsd
654
    1.97214e+02    1.63341e-02    6.01116e+01    3.51574e-06    3.51776e-06
655

    
656
           Step           Time         Lambda
657
           2300        4.60000        1.00000
658

    
659
   Energies (kJ/mol)
660
           Bond          Angle    Proper Dih.  Improper Dih.          LJ-14
661
    2.62908e+03    1.53152e+04    4.44756e+03    6.30914e+00    3.10552e+03
662
     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)   Coul. recip.
663
   -7.22197e+02   -1.17352e+04   -9.12456e+02    4.76137e+02    1.07534e+03
664
      Potential    Kinetic En.   Total Energy    Temperature Pres. DC (bar)
665
    1.36853e+04    2.40023e+04    3.76876e+04    2.99724e+02   -1.56503e+02
666
 Pressure (bar)    dVremain/dl       dVvdw/dl   Constr. rmsd  Constr.2 rmsd
667
   -3.03395e+01   -3.06416e-03    3.03966e+01    3.49761e-06    3.51685e-06
668

    
669
           Step           Time         Lambda
670
           2400        4.80000        1.00000
671

    
672
   Energies (kJ/mol)
673
           Bond          Angle    Proper Dih.  Improper Dih.          LJ-14
674
    2.58687e+03    1.55606e+04    4.45020e+03    5.58800e+00    3.13379e+03
675
     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)   Coul. recip.
676
   -7.06623e+02   -1.18459e+04   -9.12366e+02    5.22271e+02    1.07554e+03
677
      Potential    Kinetic En.   Total Energy    Temperature Pres. DC (bar)
678
    1.38700e+04    2.39089e+04    3.77789e+04    2.98558e+02   -1.56472e+02
679
 Pressure (bar)    dVremain/dl       dVvdw/dl   Constr. rmsd  Constr.2 rmsd
680
    2.10972e+01    2.88787e-01    3.53628e+01    3.50169e-06    3.50565e-06
681

    
682
           Step           Time         Lambda
683
           2500        5.00000        1.00000
684

    
685
   Energies (kJ/mol)
686
           Bond          Angle    Proper Dih.  Improper Dih.          LJ-14
687
    2.60556e+03    1.52185e+04    4.51465e+03    6.75754e+00    3.14263e+03
688
     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)   Coul. recip.
689
   -6.84662e+02   -1.18757e+04   -9.12263e+02    6.19662e+02    1.07307e+03
690
      Potential    Kinetic En.   Total Energy    Temperature Pres. DC (bar)
691
    1.37082e+04    2.40478e+04    3.77560e+04    3.00293e+02   -1.56437e+02
692
 Pressure (bar)    dVremain/dl       dVvdw/dl   Constr. rmsd  Constr.2 rmsd
693
    1.54547e+01    6.85023e-02    2.21554e+01    3.59135e-06    3.57723e-06
694

    
695
           Step           Time         Lambda
696
           2600        5.20000        1.00000
697

    
698
   Energies (kJ/mol)
699
           Bond          Angle    Proper Dih.  Improper Dih.          LJ-14
700
    2.64172e+03    1.51754e+04    4.56711e+03    1.09422e+01    3.09012e+03
701
     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)   Coul. recip.
702
   -6.90690e+02   -1.17436e+04   -9.12190e+02    5.74981e+02    1.07415e+03
703
      Potential    Kinetic En.   Total Energy    Temperature Pres. DC (bar)
704
    1.37880e+04    2.39189e+04    3.77068e+04    2.98683e+02   -1.56412e+02
705
 Pressure (bar)    dVremain/dl       dVvdw/dl   Constr. rmsd  Constr.2 rmsd
706
   -4.20486e+02   -3.02014e-01    4.75299e+01    3.42247e-06    3.43800e-06
707

    
708
           Step           Time         Lambda
709
           2700        5.40000        1.00000
710

    
711
   Energies (kJ/mol)
712
           Bond          Angle    Proper Dih.  Improper Dih.          LJ-14
713
    2.61994e+03    1.51971e+04    4.50517e+03    8.02646e+00    3.14986e+03
714
     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)   Coul. recip.
715
   -6.98548e+02   -1.17700e+04   -9.12112e+02    6.02127e+02    1.07678e+03
716
      Potential    Kinetic En.   Total Energy    Temperature Pres. DC (bar)
717
    1.37784e+04    2.42182e+04    3.79966e+04    3.02421e+02   -1.56385e+02
718
 Pressure (bar)    dVremain/dl       dVvdw/dl   Constr. rmsd  Constr.2 rmsd
719
   -1.07218e+02   -1.27521e-01    3.41113e+01    3.57736e-06    3.57949e-06
720

    
721
           Step           Time         Lambda
722
           2800        5.60000        1.00000
723

    
724
   Energies (kJ/mol)
725
           Bond          Angle    Proper Dih.  Improper Dih.          LJ-14
726
    2.59052e+03    1.54419e+04    4.64383e+03    9.93521e+00    3.20263e+03
727
     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)   Coul. recip.
728
   -6.83083e+02   -1.18563e+04   -9.12017e+02    6.18575e+02    1.07509e+03
729
      Potential    Kinetic En.   Total Energy    Temperature Pres. DC (bar)
730
    1.41311e+04    2.38990e+04    3.80301e+04    2.98435e+02   -1.56352e+02
731
 Pressure (bar)    dVremain/dl       dVvdw/dl   Constr. rmsd  Constr.2 rmsd
732
    1.07106e+03   -6.09892e-01    4.72072e+01    3.48437e-06    3.48815e-06
733

    
734
           Step           Time         Lambda
735
           2900        5.80000        1.00000
736

    
737
   Energies (kJ/mol)
738
           Bond          Angle    Proper Dih.  Improper Dih.          LJ-14
739
    2.67013e+03    1.52888e+04    4.49949e+03    2.78770e+00    3.09597e+03
740
     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)   Coul. recip.
741
   -6.53143e+02   -1.18009e+04   -9.11847e+02    4.82525e+02    1.07379e+03
742
      Potential    Kinetic En.   Total Energy    Temperature Pres. DC (bar)
743
    1.37476e+04    2.38655e+04    3.76131e+04    2.98017e+02   -1.56294e+02
744
 Pressure (bar)    dVremain/dl       dVvdw/dl   Constr. rmsd  Constr.2 rmsd
745
   -2.34623e+01    7.30417e-01    3.28886e+01    3.45445e-06    3.44669e-06
746

    
747
           Step           Time         Lambda
748
           3000        6.00000        1.00000
749

    
750
   Energies (kJ/mol)
751
           Bond          Angle    Proper Dih.  Improper Dih.          LJ-14
752
    2.58924e+03    1.51875e+04    4.47821e+03    5.35878e+00    3.10060e+03
753
     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)   Coul. recip.
754
   -6.91322e+02   -1.18505e+04   -9.11684e+02    4.44028e+02    1.07632e+03
755
      Potential    Kinetic En.   Total Energy    Temperature Pres. DC (bar)
756
    1.34278e+04    2.41676e+04    3.75954e+04    3.01788e+02   -1.56239e+02
757
 Pressure (bar)    dVremain/dl       dVvdw/dl   Constr. rmsd  Constr.2 rmsd
758
    4.43330e+01    1.54507e+00    4.90923e+01    3.52806e-06    3.51484e-06
759

    
760
           Step           Time         Lambda
761
           3100        6.20000        1.00000
762

    
763
   Energies (kJ/mol)
764
           Bond          Angle    Proper Dih.  Improper Dih.          LJ-14
765
    2.52785e+03    1.50943e+04    4.44879e+03    6.97804e+00    3.18220e+03
766
     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)   Coul. recip.
767
   -6.64376e+02   -1.18107e+04   -9.11522e+02    5.71171e+02    1.07610e+03
768
      Potential    Kinetic En.   Total Energy    Temperature Pres. DC (bar)
769
    1.35207e+04    2.41630e+04    3.76837e+04    3.01731e+02   -1.56183e+02
770
 Pressure (bar)    dVremain/dl       dVvdw/dl   Constr. rmsd  Constr.2 rmsd
771
    3.69780e+02    1.35332e-01    6.08558e+00    3.54125e-06    3.50650e-06
772

    
773
           Step           Time         Lambda
774
           3200        6.40000        1.00000
775

    
776
   Energies (kJ/mol)
777
           Bond          Angle    Proper Dih.  Improper Dih.          LJ-14
778
    2.62182e+03    1.54865e+04    4.49113e+03    4.33082e+00    3.11725e+03
779
     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)   Coul. recip.
780
   -7.01131e+02   -1.17814e+04   -9.11373e+02    6.46986e+02    1.07740e+03
781
      Potential    Kinetic En.   Total Energy    Temperature Pres. DC (bar)
782
    1.40515e+04    2.41046e+04    3.81562e+04    3.01002e+02   -1.56132e+02
783
 Pressure (bar)    dVremain/dl       dVvdw/dl   Constr. rmsd  Constr.2 rmsd
784
   -3.81033e+02    2.69021e-01    2.59489e+01    3.40617e-06    3.40815e-06
785

    
786
           Step           Time         Lambda
787
           3300        6.60000        1.00000
788

    
789
   Energies (kJ/mol)
790
           Bond          Angle    Proper Dih.  Improper Dih.          LJ-14
791
    2.81877e+03    1.53610e+04    4.52665e+03    6.59083e+00    3.02575e+03
792
     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)   Coul. recip.
793
   -6.65402e+02   -1.17094e+04   -9.11206e+02    6.31724e+02    1.07715e+03
794
      Potential    Kinetic En.   Total Energy    Temperature Pres. DC (bar)
795
    1.41617e+04    2.40129e+04    3.81746e+04    2.99856e+02   -1.56074e+02
796
 Pressure (bar)    dVremain/dl       dVvdw/dl   Constr. rmsd  Constr.2 rmsd
797
   -6.33000e+02    1.11291e+00    5.80122e+01    3.39990e-06    3.42319e-06
798

    
799
           Step           Time         Lambda
800
           3400        6.80000        1.00000
801

    
802
   Energies (kJ/mol)
803
           Bond          Angle    Proper Dih.  Improper Dih.          LJ-14
804
    2.72275e+03    1.49038e+04    4.45228e+03    7.36577e+00    3.14379e+03
805
     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)   Coul. recip.
806
   -7.18219e+02   -1.17296e+04   -9.10953e+02    4.94182e+02    1.08154e+03
807
      Potential    Kinetic En.   Total Energy    Temperature Pres. DC (bar)
808
    1.34470e+04    2.45930e+04    3.80400e+04    3.07101e+02   -1.55988e+02
809
 Pressure (bar)    dVremain/dl       dVvdw/dl   Constr. rmsd  Constr.2 rmsd
810
    6.83495e+01    1.03145e+00    2.76147e+01    3.51011e-06    3.53312e-06
811

    
812
           Step           Time         Lambda
813
           3500        7.00000        1.00000
814

    
815
   Energies (kJ/mol)
816
           Bond          Angle    Proper Dih.  Improper Dih.          LJ-14
817
    2.50914e+03    1.54537e+04    4.56754e+03    7.58099e+00    3.24835e+03
818
     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)   Coul. recip.
819
   -7.41539e+02   -1.18001e+04   -9.10589e+02    6.09245e+02    1.08042e+03
820
      Potential    Kinetic En.   Total Energy    Temperature Pres. DC (bar)
821
    1.40238e+04    2.42604e+04    3.82842e+04    3.02947e+02   -1.55863e+02
822
 Pressure (bar)    dVremain/dl       dVvdw/dl   Constr. rmsd  Constr.2 rmsd
823
    7.19632e+02    1.14316e-01    6.61354e+01    3.62690e-06    3.63299e-06
824

    
825
           Step           Time         Lambda
826
           3600        7.20000        1.00000
827

    
828
   Energies (kJ/mol)
829
           Bond          Angle    Proper Dih.  Improper Dih.          LJ-14
830
    2.66771e+03    1.53959e+04    4.57215e+03    4.66917e+00    3.17190e+03
831
     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)   Coul. recip.
832
   -7.03872e+02   -1.17726e+04   -9.10125e+02    4.78076e+02    1.08022e+03
833
      Potential    Kinetic En.   Total Energy    Temperature Pres. DC (bar)
834
    1.39841e+04    2.42797e+04    3.82638e+04    3.03189e+02   -1.55705e+02
835
 Pressure (bar)    dVremain/dl       dVvdw/dl   Constr. rmsd  Constr.2 rmsd
836
   -8.65762e+01   -5.63478e-01    5.62840e+01    3.65517e-06    3.64745e-06
837

    
838
           Step           Time         Lambda
839
           3700        7.40000        1.00000
840

    
841
   Energies (kJ/mol)
842
           Bond          Angle    Proper Dih.  Improper Dih.          LJ-14
843
    2.67964e+03    1.56694e+04    4.54467e+03    2.01868e+00    3.11609e+03
844
     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)   Coul. recip.
845
   -7.35053e+02   -1.16948e+04   -9.09622e+02    4.18786e+02    1.08379e+03
846
      Potential    Kinetic En.   Total Energy    Temperature Pres. DC (bar)
847
    1.41750e+04    2.41277e+04    3.83027e+04    3.01290e+02   -1.55532e+02
848
 Pressure (bar)    dVremain/dl       dVvdw/dl   Constr. rmsd  Constr.2 rmsd
849
   -3.32692e+01   -8.88664e-02    2.87071e+01    3.59629e-06    3.59385e-06
850

    
851
           Step           Time         Lambda
852
           3800        7.60000        1.00000
853

    
854
   Energies (kJ/mol)
855
           Bond          Angle    Proper Dih.  Improper Dih.          LJ-14
856
    2.63004e+03    1.53531e+04    4.37110e+03    1.09652e+01    3.18624e+03
857
     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)   Coul. recip.
858
   -6.49594e+02   -1.16339e+04   -9.09050e+02    4.45860e+02    1.07288e+03
859
      Potential    Kinetic En.   Total Energy    Temperature Pres. DC (bar)
860
    1.38776e+04    2.45153e+04    3.83929e+04    3.06130e+02   -1.55337e+02
861
 Pressure (bar)    dVremain/dl       dVvdw/dl   Constr. rmsd  Constr.2 rmsd
862
    2.09847e+02   -7.26273e-01    5.09440e+01    3.54101e-06    3.51813e-06
863

    
864
           Step           Time         Lambda
865
           3900        7.80000        1.00000
866

    
867
   Energies (kJ/mol)
868
           Bond          Angle    Proper Dih.  Improper Dih.          LJ-14
869
    2.58127e+03    1.54552e+04    4.58319e+03    3.81824e+00    3.17620e+03
870
     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)   Coul. recip.
871
   -7.31358e+02   -1.18126e+04   -9.08457e+02    5.43731e+02    1.07819e+03
872
      Potential    Kinetic En.   Total Energy    Temperature Pres. DC (bar)
873
    1.39692e+04    2.45629e+04    3.85321e+04    3.06725e+02   -1.55134e+02
874
 Pressure (bar)    dVremain/dl       dVvdw/dl   Constr. rmsd  Constr.2 rmsd
875
   -1.98673e+02    4.50470e-01    3.77102e+01    3.48411e-06    3.46766e-06
876

    
877
           Step           Time         Lambda
878
           4000        8.00000        1.00000
879

    
880
   Energies (kJ/mol)
881
           Bond          Angle    Proper Dih.  Improper Dih.          LJ-14
882
    2.67155e+03    1.57835e+04    4.45802e+03    2.91069e+00    3.13201e+03
883
     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)   Coul. recip.
884
   -6.68373e+02   -1.18142e+04   -9.07905e+02    5.91182e+02    1.07972e+03
885
      Potential    Kinetic En.   Total Energy    Temperature Pres. DC (bar)
886
    1.43284e+04    2.42738e+04    3.86022e+04    3.03115e+02   -1.54946e+02
887
 Pressure (bar)    dVremain/dl       dVvdw/dl   Constr. rmsd  Constr.2 rmsd
888
   -2.14240e+02   -9.51464e-01    3.14949e+01    3.44408e-06    3.44258e-06
889

    
890
           Step           Time         Lambda
891
           4100        8.20000        1.00000
892

    
893
   Energies (kJ/mol)
894
           Bond          Angle    Proper Dih.  Improper Dih.          LJ-14
895
    2.72298e+03    1.54362e+04    4.49114e+03    3.19769e+00    3.13276e+03
896
     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)   Coul. recip.
897
   -6.78703e+02   -1.16224e+04   -9.07378e+02    5.34454e+02    1.07914e+03
898
      Potential    Kinetic En.   Total Energy    Temperature Pres. DC (bar)
899
    1.41913e+04    2.43131e+04    3.85044e+04    3.03606e+02   -1.54766e+02
900
 Pressure (bar)    dVremain/dl       dVvdw/dl   Constr. rmsd  Constr.2 rmsd
901
    1.94341e+02   -8.13570e-01    2.89228e+01    3.36416e-06    3.36972e-06
902

    
903
           Step           Time         Lambda
904
           4200        8.40000        1.00000
905

    
906
   Energies (kJ/mol)
907
           Bond          Angle    Proper Dih.  Improper Dih.          LJ-14
908
    2.60607e+03    1.56759e+04    4.60006e+03    4.14021e+00    3.20642e+03
909
     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)   Coul. recip.
910
   -6.86606e+02   -1.16879e+04   -9.06888e+02    4.66251e+02    1.07865e+03
911
      Potential    Kinetic En.   Total Energy    Temperature Pres. DC (bar)
912
    1.43561e+04    2.40017e+04    3.83578e+04    2.99717e+02   -1.54599e+02
913
 Pressure (bar)    dVremain/dl       dVvdw/dl   Constr. rmsd  Constr.2 rmsd
914
    3.38684e+02   -4.11258e-01    7.46273e+01    3.43676e-06    3.43435e-06
915

    
916
           Step           Time         Lambda
917
           4300        8.60000        1.00000
918

    
919
   Energies (kJ/mol)
920
           Bond          Angle    Proper Dih.  Improper Dih.          LJ-14
921
    2.65101e+03    1.53079e+04    4.52475e+03    5.54149e+00    3.16353e+03
922
     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)   Coul. recip.
923
   -7.25817e+02   -1.16633e+04   -9.06491e+02    6.79072e+02    1.08321e+03
924
      Potential    Kinetic En.   Total Energy    Temperature Pres. DC (bar)
925
    1.41195e+04    2.45372e+04    3.86566e+04    3.06404e+02   -1.54463e+02
926
 Pressure (bar)    dVremain/dl       dVvdw/dl   Constr. rmsd  Constr.2 rmsd
927
   -4.85623e+00   -9.29046e-02    6.82441e+01    3.56901e-06    3.54388e-06
928

    
929
           Step           Time         Lambda
930
           4400        8.80000        1.00000
931

    
932
   Energies (kJ/mol)
933
           Bond          Angle    Proper Dih.  Improper Dih.          LJ-14
934
    2.72056e+03    1.51987e+04    4.69516e+03    4.89229e+00    3.18322e+03
935
     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)   Coul. recip.
936
   -7.00531e+02   -1.17458e+04   -9.06113e+02    5.08581e+02    1.07959e+03
937
      Potential    Kinetic En.   Total Energy    Temperature Pres. DC (bar)
938
    1.40383e+04    2.42583e+04    3.82965e+04    3.02921e+02   -1.54335e+02
939
 Pressure (bar)    dVremain/dl       dVvdw/dl   Constr. rmsd  Constr.2 rmsd
940
   -5.95183e+01   -3.61814e-01    4.01314e+01    3.44009e-06    3.43088e-06
941

    
942
           Step           Time         Lambda
943
           4500        9.00000        1.00000
944

    
945
   Energies (kJ/mol)
946
           Bond          Angle    Proper Dih.  Improper Dih.          LJ-14
947
    2.64741e+03    1.53257e+04    4.57838e+03    6.67609e+00    3.13283e+03
948
     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)   Coul. recip.
949
   -6.96426e+02   -1.16904e+04   -9.05766e+02    4.08597e+02    1.07793e+03
950
      Potential    Kinetic En.   Total Energy    Temperature Pres. DC (bar)
951
    1.38849e+04    2.41429e+04    3.80278e+04    3.01480e+02   -1.54217e+02
952
 Pressure (bar)    dVremain/dl       dVvdw/dl   Constr. rmsd  Constr.2 rmsd
953
    1.02633e+02   -8.40442e-02    4.94494e+01    3.61657e-06    3.62814e-06
954

    
955
           Step           Time         Lambda
956
           4600        9.20000        1.00000
957

    
958
   Energies (kJ/mol)
959
           Bond          Angle    Proper Dih.  Improper Dih.          LJ-14
960
    2.67349e+03    1.53425e+04    4.55873e+03    6.99584e+00    3.09909e+03
961
     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)   Coul. recip.
962
   -7.12887e+02   -1.16468e+04   -9.05413e+02    6.45710e+02    1.07902e+03
963
      Potential    Kinetic En.   Total Energy    Temperature Pres. DC (bar)
964
    1.41405e+04    2.40338e+04    3.81743e+04    3.00118e+02   -1.54096e+02
965
 Pressure (bar)    dVremain/dl       dVvdw/dl   Constr. rmsd  Constr.2 rmsd
966
    1.05784e+02    1.18726e+00    1.45224e+00    3.44611e-06    3.43725e-06
967

    
968
           Step           Time         Lambda
969
           4700        9.40000        1.00000
970

    
971
   Energies (kJ/mol)
972
           Bond          Angle    Proper Dih.  Improper Dih.          LJ-14
973
    2.71291e+03    1.54095e+04    4.38585e+03    4.91602e+00    3.03894e+03
974
     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)   Coul. recip.
975
   -7.08362e+02   -1.17786e+04   -9.04924e+02    6.37489e+02    1.08196e+03
976
      Potential    Kinetic En.   Total Energy    Temperature Pres. DC (bar)
977
    1.38797e+04    2.41904e+04    3.80701e+04    3.02073e+02   -1.53930e+02
978
 Pressure (bar)    dVremain/dl       dVvdw/dl   Constr. rmsd  Constr.2 rmsd
979
   -3.85638e+02    1.13589e+00    4.51344e+01    3.37695e-06    3.35268e-06
980

    
981
           Step           Time         Lambda
982
           4800        9.60000        1.00000
983

    
984
   Energies (kJ/mol)
985
           Bond          Angle    Proper Dih.  Improper Dih.          LJ-14
986
    2.49994e+03    1.51855e+04    4.53316e+03    6.57447e+00    3.16551e+03
987
     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)   Coul. recip.
988
   -7.07664e+02   -1.16743e+04   -9.04418e+02    6.36302e+02    1.08261e+03
989
      Potential    Kinetic En.   Total Energy    Temperature Pres. DC (bar)
990
    1.38233e+04    2.42766e+04    3.80999e+04    3.03149e+02   -1.53758e+02
991
 Pressure (bar)    dVremain/dl       dVvdw/dl   Constr. rmsd  Constr.2 rmsd
992
    4.32210e+02    2.61083e-01    2.47509e+00    3.42206e-06    3.45284e-06
993

    
994
           Step           Time         Lambda
995
           4900        9.80000        1.00000
996

    
997
   Energies (kJ/mol)
998
           Bond          Angle    Proper Dih.  Improper Dih.          LJ-14
999
    2.57948e+03    1.52288e+04    4.59488e+03    9.09131e+00    3.15859e+03
1000
     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)   Coul. recip.
1001
   -6.89980e+02   -1.16866e+04   -9.03896e+02    4.47552e+02    1.07693e+03
1002
      Potential    Kinetic En.   Total Energy    Temperature Pres. DC (bar)
1003
    1.38148e+04    2.40808e+04    3.78956e+04    3.00705e+02   -1.53581e+02
1004
 Pressure (bar)    dVremain/dl       dVvdw/dl   Constr. rmsd  Constr.2 rmsd
1005
   -1.25095e+02    3.89893e-01    6.08122e+01    3.50128e-06    3.48825e-06
1006

    
1007
Writing checkpoint, step 4940 at Tue Apr  1 21:37:36 2014
1008

    
1009

    
1010
           Step           Time         Lambda
1011
           5000       10.00000        1.00000
1012

    
1013
   Energies (kJ/mol)
1014
           Bond          Angle    Proper Dih.  Improper Dih.          LJ-14
1015
    2.64755e+03    1.54355e+04    4.52512e+03    2.46401e+00    3.04548e+03
1016
     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)   Coul. recip.
1017
   -7.22167e+02   -1.17489e+04   -9.03382e+02    6.66982e+02    1.07850e+03
1018
      Potential    Kinetic En.   Total Energy    Temperature Pres. DC (bar)
1019
    1.40272e+04    2.43649e+04    3.83920e+04    3.04252e+02   -1.53406e+02
1020
 Pressure (bar)    dVremain/dl       dVvdw/dl   Constr. rmsd  Constr.2 rmsd
1021
   -3.43376e+02    3.28077e-01    2.50221e+01    3.43416e-06    3.44689e-06
1022

    
1023
           Step           Time         Lambda
1024
           5100       10.20000        1.00000
1025

    
1026
   Energies (kJ/mol)
1027
           Bond          Angle    Proper Dih.  Improper Dih.          LJ-14
1028
    2.73713e+03    1.51007e+04    4.64343e+03    3.98340e+00    3.07898e+03
1029
     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)   Coul. recip.
1030
   -6.67530e+02   -1.17333e+04   -9.02825e+02    5.42290e+02    1.07938e+03
1031
      Potential    Kinetic En.   Total Energy    Temperature Pres. DC (bar)
1032
    1.38823e+04    2.41045e+04    3.79867e+04    3.01000e+02   -1.53217e+02
1033
 Pressure (bar)    dVremain/dl       dVvdw/dl   Constr. rmsd  Constr.2 rmsd
1034
   -3.95377e+02    1.36869e-01    3.77964e+01    3.45260e-06    3.48028e-06
1035

    
1036
           Step           Time         Lambda
1037
           5200       10.40000        1.00000
1038

    
1039
   Energies (kJ/mol)
1040
           Bond          Angle    Proper Dih.  Improper Dih.          LJ-14
1041
    2.65738e+03    1.53089e+04    4.48492e+03    5.30835e+00    3.11312e+03
1042
     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)   Coul. recip.
1043
   -6.95373e+02   -1.16331e+04   -9.02284e+02    6.10267e+02    1.08039e+03
1044
      Potential    Kinetic En.   Total Energy    Temperature Pres. DC (bar)
1045
    1.40296e+04    2.41592e+04    3.81888e+04    3.01684e+02   -1.53033e+02
1046
 Pressure (bar)    dVremain/dl       dVvdw/dl   Constr. rmsd  Constr.2 rmsd
1047
   -4.41151e+02    1.26989e+00    2.47417e+01    3.47566e-06    3.46042e-06
1048

    
1049
           Step           Time         Lambda
1050
           5300       10.60000        1.00000
1051

    
1052
   Energies (kJ/mol)
1053
           Bond          Angle    Proper Dih.  Improper Dih.          LJ-14
1054
    2.53233e+03    1.53518e+04    4.54103e+03    7.84002e+00    3.18342e+03
1055
     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)   Coul. recip.
1056
   -6.70429e+02   -1.16268e+04   -9.01714e+02    6.65615e+02    1.07967e+03
1057
      Potential    Kinetic En.   Total Energy    Temperature Pres. DC (bar)
1058
    1.41627e+04    2.42287e+04    3.83914e+04    3.02552e+02   -1.52840e+02
1059
 Pressure (bar)    dVremain/dl       dVvdw/dl   Constr. rmsd  Constr.2 rmsd
1060
    7.52288e+02   -7.12979e-01    4.96795e+01    3.55175e-06    3.56484e-06
1061

    
1062
           Step           Time         Lambda
1063
           5400       10.80000        1.00000
1064

    
1065
   Energies (kJ/mol)
1066
           Bond          Angle    Proper Dih.  Improper Dih.          LJ-14
1067
    2.70613e+03    1.53710e+04    4.57147e+03    2.99833e+00    3.12905e+03
1068
     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)   Coul. recip.
1069
   -6.95875e+02   -1.16069e+04   -9.01103e+02    4.63083e+02    1.07779e+03
1070
      Potential    Kinetic En.   Total Energy    Temperature Pres. DC (bar)
1071
    1.41177e+04    2.42036e+04    3.83213e+04    3.02239e+02   -1.52633e+02
1072
 Pressure (bar)    dVremain/dl       dVvdw/dl   Constr. rmsd  Constr.2 rmsd
1073
    1.30696e+00   -1.72715e-02    5.09839e+01    3.52177e-06    3.50777e-06
1074

    
1075
           Step           Time         Lambda
1076
           5500       11.00000        1.00000
1077

    
1078
   Energies (kJ/mol)
1079
           Bond          Angle    Proper Dih.  Improper Dih.          LJ-14
1080
    2.70132e+03    1.51983e+04    4.42152e+03    6.03442e+00    3.13756e+03
1081
     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)   Coul. recip.
1082
   -6.80801e+02   -1.15848e+04   -9.00504e+02    6.68496e+02    1.07503e+03
1083
      Potential    Kinetic En.   Total Energy    Temperature Pres. DC (bar)
1084
    1.40421e+04    2.43722e+04    3.84143e+04    3.04344e+02   -1.52430e+02
1085
 Pressure (bar)    dVremain/dl       dVvdw/dl   Constr. rmsd  Constr.2 rmsd
1086
   -2.65032e+02   -9.88475e-01    3.60998e+01    3.57394e-06    3.56391e-06
1087

    
1088
           Step           Time         Lambda
1089
           5600       11.20000        1.00000
1090

    
1091
   Energies (kJ/mol)
1092
           Bond          Angle    Proper Dih.  Improper Dih.          LJ-14
1093
    2.71644e+03    1.55474e+04    4.60194e+03    3.92635e+00    3.19249e+03
1094
     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)   Coul. recip.
1095
   -6.93275e+02   -1.15370e+04   -8.99864e+02    6.97989e+02    1.07610e+03
1096
      Potential    Kinetic En.   Total Energy    Temperature Pres. DC (bar)
1097
    1.47061e+04    2.39070e+04    3.86131e+04    2.98534e+02   -1.52213e+02
1098
 Pressure (bar)    dVremain/dl       dVvdw/dl   Constr. rmsd  Constr.2 rmsd
1099
    7.35923e+01   -9.37338e-01   -4.16780e+01    3.35067e-06    3.36602e-06
1100

    
1101
           Step           Time         Lambda
1102
           5700       11.40000        1.00000
1103

    
1104
   Energies (kJ/mol)
1105
           Bond          Angle    Proper Dih.  Improper Dih.          LJ-14
1106
    2.69986e+03    1.52159e+04    4.51676e+03    2.25879e+00    3.12167e+03
1107
     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)   Coul. recip.
1108
   -7.16390e+02   -1.15758e+04   -8.99251e+02    6.52181e+02    1.07767e+03
1109
      Potential    Kinetic En.   Total Energy    Temperature Pres. DC (bar)
1110
    1.40949e+04    2.42366e+04    3.83315e+04    3.02651e+02   -1.52006e+02
1111
 Pressure (bar)    dVremain/dl       dVvdw/dl   Constr. rmsd  Constr.2 rmsd
1112
   -3.40374e+02   -7.01412e-02    6.02839e+01    3.46542e-06    3.43468e-06
1113

    
1114
           Step           Time         Lambda
1115
           5800       11.60000        1.00000
1116

    
1117
   Energies (kJ/mol)
1118
           Bond          Angle    Proper Dih.  Improper Dih.          LJ-14
1119
    2.64691e+03    1.55735e+04    4.46506e+03    4.57396e+00    3.14539e+03
1120
     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)   Coul. recip.
1121
   -6.85514e+02   -1.15482e+04   -8.98621e+02    5.82052e+02    1.07583e+03
1122
      Potential    Kinetic En.   Total Energy    Temperature Pres. DC (bar)
1123
    1.43609e+04    2.41507e+04    3.85116e+04    3.01577e+02   -1.51793e+02
1124
 Pressure (bar)    dVremain/dl       dVvdw/dl   Constr. rmsd  Constr.2 rmsd
1125
    1.80424e+02    5.53328e-01    3.66174e+01    3.41252e-06    3.41893e-06
1126

    
1127
           Step           Time         Lambda
1128
           5900       11.80000        1.00000
1129

    
1130
   Energies (kJ/mol)
1131
           Bond          Angle    Proper Dih.  Improper Dih.          LJ-14
1132
    2.52779e+03    1.55573e+04    4.46567e+03    2.99555e+00    3.13188e+03
1133
     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)   Coul. recip.
1134
   -6.87283e+02   -1.16202e+04   -8.98048e+02    7.06028e+02    1.07631e+03
1135
      Potential    Kinetic En.   Total Energy    Temperature Pres. DC (bar)
1136
    1.42624e+04    2.40384e+04    3.83008e+04    3.00175e+02   -1.51600e+02
1137
 Pressure (bar)    dVremain/dl       dVvdw/dl   Constr. rmsd  Constr.2 rmsd
1138
    1.42691e+02    1.50655e-01    4.90767e+01    3.49558e-06    3.48854e-06
1139

    
1140
           Step           Time         Lambda
1141
           6000       12.00000        1.00000
1142

    
1143
   Energies (kJ/mol)
1144
           Bond          Angle    Proper Dih.  Improper Dih.          LJ-14
1145
    2.51545e+03    1.53339e+04    4.54671e+03    3.97514e+00    3.14771e+03
1146
     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)   Coul. recip.
1147
   -6.58557e+02   -1.15866e+04   -8.97575e+02    6.04616e+02    1.07663e+03
1148
      Potential    Kinetic En.   Total Energy    Temperature Pres. DC (bar)
1149
    1.40863e+04    2.40979e+04    3.81843e+04    3.00919e+02   -1.51440e+02
1150
 Pressure (bar)    dVremain/dl       dVvdw/dl   Constr. rmsd  Constr.2 rmsd
1151
   -2.43713e+02    3.84421e-01    3.64516e+01    3.52990e-06    3.48725e-06
1152

    
1153
           Step           Time         Lambda
1154
           6100       12.20000        1.00000
1155

    
1156
   Energies (kJ/mol)
1157
           Bond          Angle    Proper Dih.  Improper Dih.          LJ-14
1158
    2.65123e+03    1.52786e+04    4.61376e+03    3.08742e+00    3.10140e+03
1159
     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)   Coul. recip.
1160
   -7.01008e+02   -1.15766e+04   -8.97185e+02    6.79600e+02    1.07612e+03
1161
      Potential    Kinetic En.   Total Energy    Temperature Pres. DC (bar)
1162
    1.42290e+04    2.42483e+04    3.84773e+04    3.02796e+02   -1.51309e+02
1163
 Pressure (bar)    dVremain/dl       dVvdw/dl   Constr. rmsd  Constr.2 rmsd
1164
    2.33719e+02    1.74248e-01    5.17202e+01    3.35423e-06    3.35531e-06
1165

    
1166
           Step           Time         Lambda
1167
           6200       12.40000        1.00000
1168

    
1169
   Energies (kJ/mol)
1170
           Bond          Angle    Proper Dih.  Improper Dih.          LJ-14
1171
    2.72013e+03    1.49044e+04    4.41993e+03    7.68988e+00    3.10260e+03
1172
     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)   Coul. recip.
1173
   -6.72753e+02   -1.15653e+04   -8.96816e+02    6.89794e+02    1.07106e+03
1174
      Potential    Kinetic En.   Total Energy    Temperature Pres. DC (bar)
1175
    1.37808e+04    2.45504e+04    3.83312e+04    3.06569e+02   -1.51184e+02
1176
 Pressure (bar)    dVremain/dl       dVvdw/dl   Constr. rmsd  Constr.2 rmsd
1177
   -1.58575e+02    1.33484e-01    4.76473e+01    3.41831e-06    3.43764e-06
1178

    
1179
           Step           Time         Lambda
1180
           6300       12.60000        1.00000
1181

    
1182
   Energies (kJ/mol)
1183
           Bond          Angle    Proper Dih.  Improper Dih.          LJ-14
1184
    2.71103e+03    1.54853e+04    4.43753e+03    4.63000e+00    3.06071e+03
1185
     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)   Coul. recip.
1186
   -6.78321e+02   -1.16052e+04   -8.96512e+02    6.03709e+02    1.07241e+03
1187
      Potential    Kinetic En.   Total Energy    Temperature Pres. DC (bar)
1188
    1.41953e+04    2.41335e+04    3.83288e+04    3.01363e+02   -1.51081e+02
1189
 Pressure (bar)    dVremain/dl       dVvdw/dl   Constr. rmsd  Constr.2 rmsd
1190
   -6.57953e+02    1.27651e-01    6.26881e+01    3.64504e-06    3.63993e-06
1191

    
1192
           Step           Time         Lambda
1193
           6400       12.80000        1.00000
1194

    
1195
   Energies (kJ/mol)
1196
           Bond          Angle    Proper Dih.  Improper Dih.          LJ-14
1197
    2.54466e+03    1.49320e+04    4.50218e+03    5.68598e+00    3.07483e+03
1198
     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)   Coul. recip.
1199
   -6.87573e+02   -1.15241e+04   -8.96286e+02    5.20233e+02    1.07260e+03
1200
      Potential    Kinetic En.   Total Energy    Temperature Pres. DC (bar)
1201
    1.35443e+04    2.44605e+04    3.80047e+04    3.05446e+02   -1.51005e+02
1202
 Pressure (bar)    dVremain/dl       dVvdw/dl   Constr. rmsd  Constr.2 rmsd
1203
    5.93188e+01   -2.62197e-01    5.93305e+00    3.69963e-06    3.68642e-06
1204

    
1205
           Step           Time         Lambda
1206
           6500       13.00000        1.00000
1207

    
1208
   Energies (kJ/mol)
1209
           Bond          Angle    Proper Dih.  Improper Dih.          LJ-14
1210
    2.53115e+03    1.52250e+04    4.54995e+03    5.41722e+00    3.07614e+03
1211
     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)   Coul. recip.
1212
   -6.65841e+02   -1.15620e+04   -8.96149e+02    4.54133e+02    1.07607e+03
1213
      Potential    Kinetic En.   Total Energy    Temperature Pres. DC (bar)
1214
    1.37939e+04    2.41715e+04    3.79653e+04    3.01837e+02   -1.50959e+02
1215
 Pressure (bar)    dVremain/dl       dVvdw/dl   Constr. rmsd  Constr.2 rmsd
1216
    9.87098e+01    3.09259e-01    5.34163e+01    3.50477e-06    3.50381e-06
1217

    
1218
           Step           Time         Lambda
1219
           6600       13.20000        1.00000
1220

    
1221
   Energies (kJ/mol)
1222
           Bond          Angle    Proper Dih.  Improper Dih.          LJ-14
1223
    2.52497e+03    1.56488e+04    4.50670e+03    1.12631e+01    3.18477e+03
1224
     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)   Coul. recip.
1225
   -7.25928e+02   -1.15143e+04   -8.96069e+02    5.92995e+02    1.07233e+03
1226
      Potential    Kinetic En.   Total Energy    Temperature Pres. DC (bar)
1227
    1.44055e+04    2.39293e+04    3.83348e+04    2.98813e+02   -1.50932e+02
1228
 Pressure (bar)    dVremain/dl       dVvdw/dl   Constr. rmsd  Constr.2 rmsd
1229
    6.09948e+02   -6.80083e-02    5.52898e+01    3.38543e-06    3.37488e-06
1230

    
1231
           Step           Time         Lambda
1232
           6700       13.40000        1.00000
1233

    
1234
   Energies (kJ/mol)
1235
           Bond          Angle    Proper Dih.  Improper Dih.          LJ-14
1236
    2.76551e+03    1.52790e+04    4.60729e+03    3.25688e+00    3.09463e+03
1237
     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)   Coul. recip.
1238
   -6.50920e+02   -1.16160e+04   -8.95994e+02    4.45744e+02    1.07213e+03
1239
      Potential    Kinetic En.   Total Energy    Temperature Pres. DC (bar)
1240
    1.41046e+04    2.41186e+04    3.82232e+04    3.01177e+02   -1.50907e+02
1241
 Pressure (bar)    dVremain/dl       dVvdw/dl   Constr. rmsd  Constr.2 rmsd
1242
   -4.95002e+02   -4.62472e-01    6.51129e+01    3.42743e-06    3.39575e-06
1243

    
1244
           Step           Time         Lambda
1245
           6800       13.60000        1.00000
1246

    
1247
   Energies (kJ/mol)
1248
           Bond          Angle    Proper Dih.  Improper Dih.          LJ-14
1249
    2.62010e+03    1.53298e+04    4.51165e+03    5.77800e+00    3.08717e+03
1250
     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)   Coul. recip.
1251
   -7.17072e+02   -1.14137e+04   -8.95944e+02    4.08598e+02    1.07229e+03
1252
      Potential    Kinetic En.   Total Energy    Temperature Pres. DC (bar)
1253
    1.40086e+04    2.42826e+04    3.82912e+04    3.03225e+02   -1.50890e+02
1254
 Pressure (bar)    dVremain/dl       dVvdw/dl   Constr. rmsd  Constr.2 rmsd
1255
    2.99350e+02    4.06634e-01    5.47293e+01    3.47423e-06    3.48946e-06
1256

    
1257
           Step           Time         Lambda
1258
           6900       13.80000        1.00000
1259

    
1260
   Energies (kJ/mol)
1261
           Bond          Angle    Proper Dih.  Improper Dih.          LJ-14
1262
    2.60089e+03    1.49504e+04    4.62673e+03    5.62589e+00    3.12966e+03
1263
     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)   Coul. recip.
1264
   -6.72061e+02   -1.13754e+04   -8.95808e+02    5.83880e+02    1.07441e+03
1265
      Potential    Kinetic En.   Total Energy    Temperature Pres. DC (bar)
1266
    1.40284e+04    2.46187e+04    3.86471e+04    3.07422e+02   -1.50844e+02
1267
 Pressure (bar)    dVremain/dl       dVvdw/dl   Constr. rmsd  Constr.2 rmsd
1268
   -3.40306e+01    9.34296e-01    5.92721e+01    3.41791e-06    3.42081e-06
1269

    
1270
           Step           Time         Lambda
1271
           7000       14.00000        1.00000
1272

    
1273
   Energies (kJ/mol)
1274
           Bond          Angle    Proper Dih.  Improper Dih.          LJ-14
1275
    2.60480e+03    1.55105e+04    4.50359e+03    3.31551e+00    3.17211e+03
1276
     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)   Coul. recip.
1277
   -7.04301e+02   -1.14998e+04   -8.95596e+02    5.98876e+02    1.07343e+03
1278
      Potential    Kinetic En.   Total Energy    Temperature Pres. DC (bar)
1279
    1.43670e+04    2.42782e+04    3.86451e+04    3.03169e+02   -1.50773e+02
1280
 Pressure (bar)    dVremain/dl       dVvdw/dl   Constr. rmsd  Constr.2 rmsd
1281
    2.13223e+02    7.93970e-01    4.86281e+01    3.59436e-06    3.58079e-06
1282

    
1283
           Step           Time         Lambda
1284
           7100       14.20000        1.00000
1285

    
1286
   Energies (kJ/mol)
1287
           Bond          Angle    Proper Dih.  Improper Dih.          LJ-14
1288
    2.63461e+03    1.52537e+04    4.53509e+03    1.00810e+01    3.15435e+03
1289
     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)   Coul. recip.
1290
   -6.67569e+02   -1.13615e+04   -8.95297e+02    4.30143e+02    1.07333e+03
1291
      Potential    Kinetic En.   Total Energy    Temperature Pres. DC (bar)
1292
    1.41670e+04    2.41047e+04    3.82717e+04    3.01004e+02   -1.50672e+02
1293
 Pressure (bar)    dVremain/dl       dVvdw/dl   Constr. rmsd  Constr.2 rmsd
1294
    4.34196e+02    4.39964e-01    4.81083e+01    3.64551e-06    3.63346e-06
1295

    
1296
           Step           Time         Lambda
1297
           7200       14.40000        1.00000
1298

    
1299
   Energies (kJ/mol)
1300
           Bond          Angle    Proper Dih.  Improper Dih.          LJ-14
1301
    2.52154e+03    1.54470e+04    4.45530e+03    4.80146e+00    3.18523e+03
1302
     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)   Coul. recip.
1303
   -7.03386e+02   -1.14715e+04   -8.94918e+02    6.31041e+02    1.07468e+03
1304
      Potential    Kinetic En.   Total Energy    Temperature Pres. DC (bar)
1305
    1.42498e+04    2.40903e+04    3.83401e+04    3.00823e+02   -1.50545e+02
1306
 Pressure (bar)    dVremain/dl       dVvdw/dl   Constr. rmsd  Constr.2 rmsd
1307
    2.36243e+02    3.35685e-01    2.35935e+01    3.35353e-06    3.37473e-06
1308

    
1309
           Step           Time         Lambda
1310
           7300       14.60000        1.00000
1311

    
1312
   Energies (kJ/mol)
1313
           Bond          Angle    Proper Dih.  Improper Dih.          LJ-14
1314
    2.69435e+03    1.49576e+04    4.54433e+03    3.53403e+00    3.14495e+03
1315
     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)   Coul. recip.
1316
   -6.69854e+02   -1.14976e+04   -8.94484e+02    4.40780e+02    1.07054e+03
1317
      Potential    Kinetic En.   Total Energy    Temperature Pres. DC (bar)
1318
    1.37941e+04    2.44174e+04    3.82115e+04    3.04908e+02   -1.50399e+02
1319
 Pressure (bar)    dVremain/dl       dVvdw/dl   Constr. rmsd  Constr.2 rmsd
1320
   -4.50608e+01   -8.00314e-01    3.24756e+01    3.52353e-06    3.52103e-06
1321

    
1322
           Step           Time         Lambda
1323
           7400       14.80000        1.00000
1324

    
1325
   Energies (kJ/mol)
1326
           Bond          Angle    Proper Dih.  Improper Dih.          LJ-14
1327
    2.65102e+03    1.53652e+04    4.67480e+03    7.89714e+00    3.06109e+03
1328
     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)   Coul. recip.
1329
   -6.74433e+02   -1.15553e+04   -8.94083e+02    5.00299e+02    1.07030e+03
1330
      Potential    Kinetic En.   Total Energy    Temperature Pres. DC (bar)
1331
    1.42068e+04    2.39965e+04    3.82033e+04    2.99652e+02   -1.50264e+02
1332
 Pressure (bar)    dVremain/dl       dVvdw/dl   Constr. rmsd  Constr.2 rmsd
1333
    7.51283e+01    3.14331e-01    6.32090e+01    3.39025e-06    3.37964e-06
1334

    
1335
           Step           Time         Lambda
1336
           7500       15.00000        1.00000
1337

    
1338
   Energies (kJ/mol)
1339
           Bond          Angle    Proper Dih.  Improper Dih.          LJ-14
1340
    2.69883e+03    1.51738e+04    4.49925e+03    3.42758e+00    3.11991e+03
1341
     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)   Coul. recip.
1342
   -6.90788e+02   -1.14952e+04   -8.93689e+02    4.38542e+02    1.07025e+03
1343
      Potential    Kinetic En.   Total Energy    Temperature Pres. DC (bar)
1344
    1.39243e+04    2.42725e+04    3.81969e+04    3.03099e+02   -1.50131e+02
1345
 Pressure (bar)    dVremain/dl       dVvdw/dl   Constr. rmsd  Constr.2 rmsd
1346
   -3.58182e+02   -1.22991e+00    5.70776e+01    3.40471e-06    3.39046e-06
1347

    
1348
           Step           Time         Lambda
1349
           7600       15.20000        1.00000
1350

    
1351
   Energies (kJ/mol)
1352
           Bond          Angle    Proper Dih.  Improper Dih.          LJ-14
1353
    2.57306e+03    1.51352e+04    4.52304e+03    3.07442e+00    3.15346e+03
1354
     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)   Coul. recip.
1355
   -6.70802e+02   -1.15011e+04   -8.93406e+02    5.90877e+02    1.07210e+03
1356
      Potential    Kinetic En.   Total Energy    Temperature Pres. DC (bar)
1357
    1.39854e+04    2.44163e+04    3.84017e+04    3.04894e+02   -1.50036e+02
1358
 Pressure (bar)    dVremain/dl       dVvdw/dl   Constr. rmsd  Constr.2 rmsd
1359
   -2.36417e+02    1.48597e-01    5.92824e+01    3.46517e-06    3.50724e-06
1360

    
1361
           Step           Time         Lambda
1362
           7700       15.40000        1.00000
1363

    
1364
   Energies (kJ/mol)
1365
           Bond          Angle    Proper Dih.  Improper Dih.          LJ-14
1366
    2.70743e+03    1.52393e+04    4.67219e+03    5.02470e+00    3.11299e+03
1367
     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)   Coul. recip.
1368
   -6.65494e+02   -1.15372e+04   -8.93218e+02    6.57099e+02    1.07233e+03
1369
      Potential    Kinetic En.   Total Energy    Temperature Pres. DC (bar)
1370
    1.43705e+04    2.40394e+04    3.84100e+04    3.00188e+02   -1.49973e+02
1371
 Pressure (bar)    dVremain/dl       dVvdw/dl   Constr. rmsd  Constr.2 rmsd
1372
   -1.65256e+02    6.97351e-01    5.81528e+01    3.49246e-06    3.47547e-06
1373

    
1374
           Step           Time         Lambda
1375
           7800       15.60000        1.00000
1376

    
1377
   Energies (kJ/mol)
1378
           Bond          Angle    Proper Dih.  Improper Dih.          LJ-14
1379
    2.65061e+03    1.50878e+04    4.56259e+03    8.63142e+00    3.14898e+03
1380
     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)   Coul. recip.
1381
   -6.57842e+02   -1.16122e+04   -8.93108e+02    4.23822e+02    1.07296e+03
1382
      Potential    Kinetic En.   Total Energy    Temperature Pres. DC (bar)
1383
    1.37922e+04    2.44223e+04    3.82146e+04    3.04970e+02   -1.49937e+02
1384
 Pressure (bar)    dVremain/dl       dVvdw/dl   Constr. rmsd  Constr.2 rmsd
1385
   -3.50472e+02    2.73547e-01    5.43272e+01    3.62253e-06    3.63166e-06
1386

    
1387
           Step           Time         Lambda
1388
           7900       15.80000        1.00000
1389

    
1390
   Energies (kJ/mol)
1391
           Bond          Angle    Proper Dih.  Improper Dih.          LJ-14
1392
    2.75385e+03    1.53349e+04    4.50851e+03    7.53237e+00    3.13705e+03
1393
     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)   Coul. recip.
1394
   -6.98324e+02   -1.15862e+04   -8.93130e+02    5.69450e+02    1.07327e+03
1395
      Potential    Kinetic En.   Total Energy    Temperature Pres. DC (bar)
1396
    1.42070e+04    2.42056e+04    3.84126e+04    3.02264e+02   -1.49944e+02
1397
 Pressure (bar)    dVremain/dl       dVvdw/dl   Constr. rmsd  Constr.2 rmsd
1398
    1.14691e+02    6.67046e-01    3.34153e+01    3.41786e-06    3.41745e-06
1399

    
1400
           Step           Time         Lambda
1401
           8000       16.00000        1.00000
1402

    
1403
   Energies (kJ/mol)
1404
           Bond          Angle    Proper Dih.  Improper Dih.          LJ-14
1405
    2.62201e+03    1.51412e+04    4.58477e+03    5.63273e+00    3.15189e+03
1406
     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)   Coul. recip.
1407
   -6.87922e+02   -1.15123e+04   -8.93179e+02    5.33033e+02    1.07325e+03
1408
      Potential    Kinetic En.   Total Energy    Temperature Pres. DC (bar)
1409
    1.40184e+04    2.44686e+04    3.84869e+04    3.05547e+02   -1.49960e+02
1410
 Pressure (bar)    dVremain/dl       dVvdw/dl   Constr. rmsd  Constr.2 rmsd
1411
   -4.94285e+01    4.78401e-01    6.21544e+01    3.49742e-06    3.50655e-06
1412

    
1413
           Step           Time         Lambda
1414
           8100       16.20000        1.00000
1415

    
1416
   Energies (kJ/mol)
1417
           Bond          Angle    Proper Dih.  Improper Dih.          LJ-14
1418
    2.62775e+03    1.53964e+04    4.48544e+03    1.95343e+00    3.08419e+03
1419
     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)   Coul. recip.
1420
   -6.71233e+02   -1.14490e+04   -8.93270e+02    5.75909e+02    1.07038e+03
1421
      Potential    Kinetic En.   Total Energy    Temperature Pres. DC (bar)
1422
    1.42286e+04    2.43870e+04    3.86155e+04    3.04528e+02   -1.49991e+02
1423
 Pressure (bar)    dVremain/dl       dVvdw/dl   Constr. rmsd  Constr.2 rmsd
1424
   -3.39496e+02    1.05905e+00   -3.00630e+00    3.70532e-06    3.69503e-06
1425

    
1426
           Step           Time         Lambda
1427
           8200       16.40000        1.00000
1428

    
1429
   Energies (kJ/mol)
1430
           Bond          Angle    Proper Dih.  Improper Dih.          LJ-14
1431
    2.76801e+03    1.53424e+04    4.63045e+03    5.46542e+00    3.17504e+03
1432
     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)   Coul. recip.
1433
   -6.71249e+02   -1.13630e+04   -8.93413e+02    5.68612e+02    1.07248e+03
1434
      Potential    Kinetic En.   Total Energy    Temperature Pres. DC (bar)
1435
    1.46347e+04    2.40454e+04    3.86802e+04    3.00263e+02   -1.50039e+02
1436
 Pressure (bar)    dVremain/dl       dVvdw/dl   Constr. rmsd  Constr.2 rmsd
1437
   -3.12557e+02    3.52663e-02    5.24651e+01    3.46266e-06    3.48771e-06
1438

    
1439
           Step           Time         Lambda
1440
           8300       16.60000        1.00000
1441

    
1442
   Energies (kJ/mol)
1443
           Bond          Angle    Proper Dih.  Improper Dih.          LJ-14
1444
    2.74057e+03    1.53239e+04    4.60736e+03    5.60889e+00    3.14026e+03
1445
     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)   Coul. recip.
1446
   -6.68283e+02   -1.14465e+04   -8.93647e+02    5.03232e+02    1.07196e+03
1447
      Potential    Kinetic En.   Total Energy    Temperature Pres. DC (bar)
1448
    1.43845e+04    2.40904e+04    3.84749e+04    3.00825e+02   -1.50118e+02
1449
 Pressure (bar)    dVremain/dl       dVvdw/dl   Constr. rmsd  Constr.2 rmsd
1450
   -8.53686e+01    1.84388e-01    6.73532e+01    3.53726e-06    3.52806e-06
1451

    
1452
           Step           Time         Lambda
1453
           8400       16.80000        1.00000
1454

    
1455
   Energies (kJ/mol)
1456
           Bond          Angle    Proper Dih.  Improper Dih.          LJ-14
1457
    2.65381e+03    1.56047e+04    4.53148e+03    3.49346e+00    3.18117e+03
1458
     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)   Coul. recip.
1459
   -6.98832e+02   -1.14370e+04   -8.93915e+02    4.87573e+02    1.07331e+03
1460
      Potential    Kinetic En.   Total Energy    Temperature Pres. DC (bar)
1461
    1.45058e+04    2.38918e+04    3.83976e+04    2.98345e+02   -1.50207e+02
1462
 Pressure (bar)    dVremain/dl       dVvdw/dl   Constr. rmsd  Constr.2 rmsd
1463
    2.01891e+02   -2.42771e-01   -2.14582e+00    3.34625e-06    3.33232e-06
1464

    
1465
           Step           Time         Lambda
1466
           8500       17.00000        1.00000
1467

    
1468
   Energies (kJ/mol)
1469
           Bond          Angle    Proper Dih.  Improper Dih.          LJ-14
1470
    2.63583e+03    1.54007e+04    4.68685e+03    3.11560e+00    3.11843e+03
1471
     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)   Coul. recip.
1472
   -7.04838e+02   -1.14473e+04   -8.94220e+02    6.13784e+02    1.07455e+03
1473
      Potential    Kinetic En.   Total Energy    Temperature Pres. DC (bar)
1474
    1.44869e+04    2.41077e+04    3.85947e+04    3.01041e+02   -1.50310e+02
1475
 Pressure (bar)    dVremain/dl       dVvdw/dl   Constr. rmsd  Constr.2 rmsd
1476
    1.29783e+02    4.73567e-01    1.81164e+01    3.43777e-06    3.44625e-06
1477

    
1478
           Step           Time         Lambda
1479
           8600       17.20000        1.00000
1480

    
1481
   Energies (kJ/mol)
1482
           Bond          Angle    Proper Dih.  Improper Dih.          LJ-14
1483
    2.57159e+03    1.53832e+04    4.73768e+03    2.46715e+00    3.15026e+03
1484
     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)   Coul. recip.
1485
   -7.05121e+02   -1.14161e+04   -8.94461e+02    4.27721e+02    1.07260e+03
1486
      Potential    Kinetic En.   Total Energy    Temperature Pres. DC (bar)
1487
    1.43298e+04    2.44132e+04    3.87430e+04    3.04856e+02   -1.50391e+02
1488
 Pressure (bar)    dVremain/dl       dVvdw/dl   Constr. rmsd  Constr.2 rmsd
1489
    1.11372e+02    4.66391e-01    6.38421e+01    3.51473e-06    3.52910e-06
1490

    
1491
           Step           Time         Lambda
1492
           8700       17.40000        1.00000
1493

    
1494
   Energies (kJ/mol)
1495
           Bond          Angle    Proper Dih.  Improper Dih.          LJ-14
1496
    2.75519e+03    1.53454e+04    4.67503e+03    7.35184e+00    3.19400e+03
1497
     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)   Coul. recip.
1498
   -6.76707e+02   -1.15279e+04   -8.94641e+02    4.91654e+02    1.07669e+03
1499
      Potential    Kinetic En.   Total Energy    Temperature Pres. DC (bar)
1500
    1.44460e+04    2.43462e+04    3.87922e+04    3.04019e+02   -1.50452e+02
1501
 Pressure (bar)    dVremain/dl       dVvdw/dl   Constr. rmsd  Constr.2 rmsd
1502
    7.88818e+01    2.51336e-01    6.90592e+01    3.55633e-06    3.54965e-06
1503

    
1504
           Step           Time         Lambda
1505
           8800       17.60000        1.00000
1506

    
1507
   Energies (kJ/mol)
1508
           Bond          Angle    Proper Dih.  Improper Dih.          LJ-14
1509
    2.62401e+03    1.53712e+04    4.71841e+03    3.54406e+00    3.18788e+03
1510
     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)   Coul. recip.
1511
   -6.56674e+02   -1.13600e+04   -8.94865e+02    5.80565e+02    1.07032e+03
1512
      Potential    Kinetic En.   Total Energy    Temperature Pres. DC (bar)
1513
    1.46444e+04    2.42970e+04    3.89414e+04    3.03404e+02   -1.50527e+02
1514
 Pressure (bar)    dVremain/dl       dVvdw/dl   Constr. rmsd  Constr.2 rmsd
1515
    5.58545e+02   -2.04806e-01    4.81458e+01    3.53163e-06    3.56806e-06
1516

    
1517
           Step           Time         Lambda
1518
           8900       17.80000        1.00000
1519

    
1520
   Energies (kJ/mol)
1521
           Bond          Angle    Proper Dih.  Improper Dih.          LJ-14
1522
    2.74417e+03    1.54400e+04    4.63974e+03    4.97488e+00    3.15449e+03
1523
     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)   Coul. recip.
1524
   -6.87454e+02   -1.15714e+04   -8.95059e+02    6.72959e+02    1.07485e+03
1525
      Potential    Kinetic En.   Total Energy    Temperature Pres. DC (bar)
1526
    1.45773e+04    2.40865e+04    3.86638e+04    3.00776e+02   -1.50592e+02
1527
 Pressure (bar)    dVremain/dl       dVvdw/dl   Constr. rmsd  Constr.2 rmsd
1528
   -5.27225e+02   -8.18469e-01    5.66221e+01    3.41439e-06    3.41751e-06
1529

    
1530
           Step           Time         Lambda
1531
           9000       18.00000        1.00000
1532

    
1533
   Energies (kJ/mol)
1534
           Bond          Angle    Proper Dih.  Improper Dih.          LJ-14
1535
    2.76212e+03    1.54559e+04    4.62849e+03    4.67884e+00    3.15701e+03
1536
     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)   Coul. recip.
1537
   -6.87494e+02   -1.14882e+04   -8.95289e+02    6.13592e+02    1.07348e+03
1538
      Potential    Kinetic En.   Total Energy    Temperature Pres. DC (bar)
1539
    1.46243e+04    2.41296e+04    3.87539e+04    3.01314e+02   -1.50670e+02
1540
 Pressure (bar)    dVremain/dl       dVvdw/dl   Constr. rmsd  Constr.2 rmsd
1541
   -4.53874e+02   -1.17244e+00    4.33465e+01    3.43549e-06    3.42268e-06
1542

    
1543
           Step           Time         Lambda
1544
           9100       18.20000        1.00000
1545

    
1546
   Energies (kJ/mol)
1547
           Bond          Angle    Proper Dih.  Improper Dih.          LJ-14
1548
    2.76938e+03    1.54991e+04    4.39728e+03    5.66229e+00    3.10724e+03
1549
     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)   Coul. recip.
1550
   -7.46816e+02   -1.14182e+04   -8.95513e+02    5.06904e+02    1.07350e+03
1551
      Potential    Kinetic En.   Total Energy    Temperature Pres. DC (bar)
1552
    1.42985e+04    2.42987e+04    3.85973e+04    3.03426e+02   -1.50745e+02
1553
 Pressure (bar)    dVremain/dl       dVvdw/dl   Constr. rmsd  Constr.2 rmsd
1554
    9.95626e+01   -9.03807e-01    4.47822e+01    3.55284e-06    3.56116e-06
1555

    
1556
           Step           Time         Lambda
1557
           9200       18.40000        1.00000
1558

    
1559
   Energies (kJ/mol)
1560
           Bond          Angle    Proper Dih.  Improper Dih.          LJ-14
1561
    2.92529e+03    1.52925e+04    4.45964e+03    1.97563e+00    3.11736e+03
1562
     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)   Coul. recip.
1563
   -6.86708e+02   -1.16067e+04   -8.95774e+02    4.55676e+02    1.06823e+03
1564
      Potential    Kinetic En.   Total Energy    Temperature Pres. DC (bar)
1565
    1.41315e+04    2.42120e+04    3.83435e+04    3.02343e+02   -1.50833e+02
1566
 Pressure (bar)    dVremain/dl       dVvdw/dl   Constr. rmsd  Constr.2 rmsd
1567
   -4.23131e+02   -5.71314e-01    5.21270e+01    3.49039e-06    3.47791e-06
1568

    
1569
           Step           Time         Lambda
1570
           9300       18.60000        1.00000
1571

    
1572
   Energies (kJ/mol)
1573
           Bond          Angle    Proper Dih.  Improper Dih.          LJ-14
1574
    2.60081e+03    1.52244e+04    4.37501e+03    4.84918e+00    3.14517e+03
1575
     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)   Coul. recip.
1576
   -7.30565e+02   -1.14589e+04   -8.96024e+02    4.55808e+02    1.07144e+03
1577
      Potential    Kinetic En.   Total Energy    Temperature Pres. DC (bar)
1578
    1.37920e+04    2.42791e+04    3.80711e+04    3.03181e+02   -1.50917e+02
1579
 Pressure (bar)    dVremain/dl       dVvdw/dl   Constr. rmsd  Constr.2 rmsd
1580
   -2.12903e+02   -2.12885e-01    3.86456e+01    3.36825e-06    3.39659e-06
1581

    
1582
           Step           Time         Lambda
1583
           9400       18.80000        1.00000
1584

    
1585
   Energies (kJ/mol)
1586
           Bond          Angle    Proper Dih.  Improper Dih.          LJ-14
1587
    2.85060e+03    1.52524e+04    4.51532e+03    5.06451e+00    3.10581e+03
1588
     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)   Coul. recip.
1589
   -7.00438e+02   -1.16507e+04   -8.96323e+02    5.91643e+02    1.07318e+03
1590
      Potential    Kinetic En.   Total Energy    Temperature Pres. DC (bar)
1591
    1.41466e+04    2.42163e+04    3.83630e+04    3.02397e+02   -1.51018e+02
1592
 Pressure (bar)    dVremain/dl       dVvdw/dl   Constr. rmsd  Constr.2 rmsd
1593
   -9.19718e+02    4.94316e-01    5.28682e+01    3.34516e-06    3.35316e-06
1594

    
1595
           Step           Time         Lambda
1596
           9500       19.00000        1.00000
1597

    
1598
   Energies (kJ/mol)
1599
           Bond          Angle    Proper Dih.  Improper Dih.          LJ-14
1600
    2.69529e+03    1.52238e+04    4.47942e+03    6.88297e+00    3.11412e+03
1601
     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)   Coul. recip.
1602
   -6.88170e+02   -1.14537e+04   -8.96656e+02    6.65574e+02    1.07105e+03
1603
      Potential    Kinetic En.   Total Energy    Temperature Pres. DC (bar)
1604
    1.42176e+04    2.40569e+04    3.82745e+04    3.00406e+02   -1.51130e+02
1605
 Pressure (bar)    dVremain/dl       dVvdw/dl   Constr. rmsd  Constr.2 rmsd
1606
    2.38565e+02    5.87429e-01    3.76743e+01    3.37497e-06    3.35864e-06
1607

    
1608
           Step           Time         Lambda
1609
           9600       19.20000        1.00000
1610

    
1611
   Energies (kJ/mol)
1612
           Bond          Angle    Proper Dih.  Improper Dih.          LJ-14
1613
    2.52338e+03    1.52772e+04    4.50920e+03    4.55595e+00    3.15976e+03
1614
     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)   Coul. recip.
1615
   -6.78317e+02   -1.15436e+04   -8.96962e+02    6.19667e+02    1.07143e+03
1616
      Potential    Kinetic En.   Total Energy    Temperature Pres. DC (bar)
1617
    1.40463e+04    2.42619e+04    3.83082e+04    3.02967e+02   -1.51233e+02
1618
 Pressure (bar)    dVremain/dl       dVvdw/dl   Constr. rmsd  Constr.2 rmsd
1619
    3.11240e+02    9.75116e-02   -9.26759e+00    3.37529e-06    3.42826e-06
1620

    
1621
           Step           Time         Lambda
1622
           9700       19.40000        1.00000
1623

    
1624
   Energies (kJ/mol)
1625
           Bond          Angle    Proper Dih.  Improper Dih.          LJ-14
1626
    2.61831e+03    1.52063e+04    4.57020e+03    2.38476e+00    3.14931e+03
1627
     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)   Coul. recip.
1628
   -6.71276e+02   -1.16013e+04   -8.97231e+02    6.84151e+02    1.07374e+03
1629
      Potential    Kinetic En.   Total Energy    Temperature Pres. DC (bar)
1630
    1.41346e+04    2.42546e+04    3.83892e+04    3.02875e+02   -1.51324e+02
1631
 Pressure (bar)    dVremain/dl       dVvdw/dl   Constr. rmsd  Constr.2 rmsd
1632
    2.15334e+02   -8.70381e-01    6.91783e+01    3.60259e-06    3.61986e-06
1633

    
1634
           Step           Time         Lambda
1635
           9800       19.60000        1.00000
1636

    
1637
   Energies (kJ/mol)
1638
           Bond          Angle    Proper Dih.  Improper Dih.          LJ-14
1639
    2.69585e+03    1.53956e+04    4.49759e+03    6.50303e+00    3.12473e+03
1640
     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)   Coul. recip.
1641
   -6.73573e+02   -1.16378e+04   -8.97559e+02    5.82589e+02    1.07349e+03
1642
      Potential    Kinetic En.   Total Energy    Temperature Pres. DC (bar)
1643
    1.41674e+04    2.40882e+04    3.82556e+04    3.00797e+02   -1.51434e+02
1644
 Pressure (bar)    dVremain/dl       dVvdw/dl   Constr. rmsd  Constr.2 rmsd
1645
    7.04435e+01   -3.95772e-01    5.02760e+01    3.50021e-06    3.49494e-06
1646

    
1647
           Step           Time         Lambda
1648
           9900       19.80000        1.00000
1649

    
1650
   Energies (kJ/mol)
1651
           Bond          Angle    Proper Dih.  Improper Dih.          LJ-14
1652
    2.50457e+03    1.50096e+04    4.51504e+03    3.91738e+00    3.07000e+03
1653
     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)   Coul. recip.
1654
   -6.83939e+02   -1.15700e+04   -8.97912e+02    5.88784e+02    1.07136e+03
1655
      Potential    Kinetic En.   Total Energy    Temperature Pres. DC (bar)
1656
    1.36114e+04    2.43363e+04    3.79477e+04    3.03895e+02   -1.51554e+02
1657
 Pressure (bar)    dVremain/dl       dVvdw/dl   Constr. rmsd  Constr.2 rmsd
1658
   -3.05272e+02    5.63558e-01    3.78162e+01    3.59005e-06    3.60347e-06
1659

    
1660
           Step           Time         Lambda
1661
          10000       20.00000        1.00000
1662

    
1663
   Energies (kJ/mol)
1664
           Bond          Angle    Proper Dih.  Improper Dih.          LJ-14
1665
    2.73533e+03    1.50340e+04    4.41990e+03    3.30886e+00    3.15685e+03
1666
     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)   Coul. recip.
1667
   -6.62865e+02   -1.14514e+04   -8.98285e+02    5.88191e+02    1.07300e+03
1668
      Potential    Kinetic En.   Total Energy    Temperature Pres. DC (bar)
1669
    1.39981e+04    2.39510e+04    3.79491e+04    2.99084e+02   -1.51680e+02
1670
 Pressure (bar)    dVremain/dl       dVvdw/dl   Constr. rmsd  Constr.2 rmsd
1671
    7.87593e+01    8.35394e-01    3.36937e+01    3.47527e-06    3.48317e-06
1672

    
1673
           Step           Time         Lambda
1674
          10100       20.20000        1.00000
1675

    
1676
   Energies (kJ/mol)
1677
           Bond          Angle    Proper Dih.  Improper Dih.          LJ-14
1678
    2.76982e+03    1.51036e+04    4.50620e+03    5.58887e+00    3.17198e+03
1679
     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)   Coul. recip.
1680
   -6.92793e+02   -1.15996e+04   -8.98641e+02    4.17879e+02    1.07258e+03
1681
      Potential    Kinetic En.   Total Energy    Temperature Pres. DC (bar)
1682
    1.38566e+04    2.40790e+04    3.79356e+04    3.00682e+02   -1.51800e+02
1683
 Pressure (bar)    dVremain/dl       dVvdw/dl   Constr. rmsd  Constr.2 rmsd
1684
   -3.02400e+02   -5.14840e-01    1.79751e+01    3.47455e-06    3.49582e-06
1685

    
1686
           Step           Time         Lambda
1687
          10200       20.40000        1.00000
1688

    
1689
   Energies (kJ/mol)
1690
           Bond          Angle    Proper Dih.  Improper Dih.          LJ-14
1691
    2.68513e+03    1.53374e+04    4.39203e+03    5.59147e+00    3.02819e+03
1692
     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)   Coul. recip.
1693
   -6.69283e+02   -1.16688e+04   -8.99059e+02    5.28483e+02    1.06931e+03
1694
      Potential    Kinetic En.   Total Energy    Temperature Pres. DC (bar)
1695
    1.38089e+04    2.40904e+04    3.78993e+04    3.00824e+02   -1.51941e+02
1696
 Pressure (bar)    dVremain/dl       dVvdw/dl   Constr. rmsd  Constr.2 rmsd
1697
   -3.41959e+02    1.16236e-01    6.56356e+01    3.48264e-06    3.50712e-06
1698

    
1699
Writing checkpoint, step 10290 at Tue Apr  1 21:52:35 2014
1700

    
1701

    
1702
           Step           Time         Lambda
1703
          10300       20.60000        1.00000
1704

    
1705
   Energies (kJ/mol)
1706
           Bond          Angle    Proper Dih.  Improper Dih.          LJ-14
1707
    2.56802e+03    1.52881e+04    4.62265e+03    5.89127e+00    3.15182e+03
1708
     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)   Coul. recip.
1709
   -6.77753e+02   -1.17025e+04   -8.99576e+02    5.94237e+02    1.07410e+03
1710
      Potential    Kinetic En.   Total Energy    Temperature Pres. DC (bar)
1711
    1.40250e+04    2.38254e+04    3.78504e+04    2.97516e+02   -1.52116e+02
1712
 Pressure (bar)    dVremain/dl       dVvdw/dl   Constr. rmsd  Constr.2 rmsd
1713
   -3.04698e+02    9.60785e-01    5.14279e+01    3.42220e-06    3.42644e-06
1714

    
1715
           Step           Time         Lambda
1716
          10400       20.80000        1.00000
1717

    
1718
   Energies (kJ/mol)
1719
           Bond          Angle    Proper Dih.  Improper Dih.          LJ-14
1720
    2.64478e+03    1.52029e+04    4.45748e+03    4.06596e+00    3.08463e+03
1721
     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)   Coul. recip.
1722
   -6.84512e+02   -1.17125e+04   -9.00239e+02    4.28535e+02    1.07269e+03
1723
      Potential    Kinetic En.   Total Energy    Temperature Pres. DC (bar)
1724
    1.35978e+04    2.38187e+04    3.74165e+04    2.97432e+02   -1.52340e+02
1725
 Pressure (bar)    dVremain/dl       dVvdw/dl   Constr. rmsd  Constr.2 rmsd
1726
   -5.48396e+02    1.55942e-01    5.18062e+01    3.30593e-06    3.30846e-06
1727

    
1728
           Step           Time         Lambda
1729
          10500       21.00000        1.00000
1730

    
1731
   Energies (kJ/mol)
1732
           Bond          Angle    Proper Dih.  Improper Dih.          LJ-14
1733
    2.53157e+03    1.53398e+04    4.50292e+03    4.80688e+00    3.17694e+03
1734
     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)   Coul. recip.
1735
   -6.66609e+02   -1.15945e+04   -9.00979e+02    5.56191e+02    1.07319e+03
1736
      Potential    Kinetic En.   Total Energy    Temperature Pres. DC (bar)
1737
    1.40233e+04    2.37101e+04    3.77334e+04    2.96076e+02   -1.52591e+02
1738
 Pressure (bar)    dVremain/dl       dVvdw/dl   Constr. rmsd  Constr.2 rmsd
1739
    3.21301e+02   -6.74849e-01    4.84007e+01    3.45643e-06    3.48734e-06
1740

    
1741
           Step           Time         Lambda
1742
          10600       21.20000        1.00000
1743

    
1744
   Energies (kJ/mol)
1745
           Bond          Angle    Proper Dih.  Improper Dih.          LJ-14
1746
    2.70003e+03    1.54974e+04    4.54572e+03    5.73484e+00    3.11914e+03
1747
     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)   Coul. recip.
1748
   -7.04540e+02   -1.18470e+04   -9.01745e+02    5.04725e+02    1.06835e+03
1749
      Potential    Kinetic En.   Total Energy    Temperature Pres. DC (bar)
1750
    1.39879e+04    2.38327e+04    3.78205e+04    2.97606e+02   -1.52850e+02
1751
 Pressure (bar)    dVremain/dl       dVvdw/dl   Constr. rmsd  Constr.2 rmsd
1752
   -3.38240e+02    1.54517e-01    3.73550e+01    3.36098e-06    3.35587e-06
1753

    
1754
           Step           Time         Lambda
1755
          10700       21.40000        1.00000
1756

    
1757
   Energies (kJ/mol)
1758
           Bond          Angle    Proper Dih.  Improper Dih.          LJ-14
1759
    2.73195e+03    1.50765e+04    4.43525e+03    9.48912e+00    3.05552e+03
1760
     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)   Coul. recip.
1761
   -6.52221e+02   -1.16138e+04   -9.02598e+02    6.16574e+02    1.06969e+03
1762
      Potential    Kinetic En.   Total Energy    Temperature Pres. DC (bar)
1763
    1.38264e+04    2.40144e+04    3.78407e+04    2.99875e+02   -1.53140e+02
1764
 Pressure (bar)    dVremain/dl       dVvdw/dl   Constr. rmsd  Constr.2 rmsd
1765
   -4.83232e+02   -5.20462e-01    5.13847e+01    3.41258e-06    3.43882e-06
1766

    
1767
           Step           Time         Lambda
1768
          10800       21.60000        1.00000
1769

    
1770
   Energies (kJ/mol)
1771
           Bond          Angle    Proper Dih.  Improper Dih.          LJ-14
1772
    2.51422e+03    1.52643e+04    4.44698e+03    5.24022e+00    3.16966e+03
1773
     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)   Coul. recip.
1774
   -6.72103e+02   -1.16494e+04   -9.03502e+02    4.26011e+02    1.07434e+03
1775
      Potential    Kinetic En.   Total Energy    Temperature Pres. DC (bar)
1776
    1.36757e+04    2.38303e+04    3.75060e+04    2.97576e+02   -1.53447e+02
1777
 Pressure (bar)    dVremain/dl       dVvdw/dl   Constr. rmsd  Constr.2 rmsd
1778
    6.47360e+02    2.28731e-01    3.11289e+01    3.41446e-06    3.43838e-06
1779

    
1780
           Step           Time         Lambda
1781
          10900       21.80000        1.00000
1782

    
1783
   Energies (kJ/mol)
1784
           Bond          Angle    Proper Dih.  Improper Dih.          LJ-14
1785
    2.67759e+03    1.52948e+04    4.51491e+03    3.92630e+00    3.08149e+03
1786
     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)   Coul. recip.
1787
   -7.22786e+02   -1.17093e+04   -9.04495e+02    5.18756e+02    1.07598e+03
1788
      Potential    Kinetic En.   Total Energy    Temperature Pres. DC (bar)
1789
    1.38309e+04    2.38876e+04    3.77185e+04    2.98292e+02   -1.53784e+02
1790
 Pressure (bar)    dVremain/dl       dVvdw/dl   Constr. rmsd  Constr.2 rmsd
1791
   -1.20320e+02   -1.74597e-01    6.23677e+01    3.40203e-06    3.38878e-06
1792

    
1793
           Step           Time         Lambda
1794
          11000       22.00000        1.00000
1795

    
1796
   Energies (kJ/mol)
1797
           Bond          Angle    Proper Dih.  Improper Dih.          LJ-14
1798
    2.61123e+03    1.50734e+04    4.47016e+03    1.00843e+01    3.10181e+03
1799
     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)   Coul. recip.
1800
   -6.97873e+02   -1.17168e+04   -9.05525e+02    4.20520e+02    1.07310e+03
1801
      Potential    Kinetic En.   Total Energy    Temperature Pres. DC (bar)
1802
    1.34401e+04    2.42337e+04    3.76738e+04    3.02615e+02   -1.54134e+02
1803
 Pressure (bar)    dVremain/dl       dVvdw/dl   Constr. rmsd  Constr.2 rmsd
1804
   -2.64181e+02   -6.51761e-01    6.85613e+01    3.33832e-06    3.31869e-06
1805

    
1806
           Step           Time         Lambda
1807
          11100       22.20000        1.00000
1808

    
1809
   Energies (kJ/mol)
1810
           Bond          Angle    Proper Dih.  Improper Dih.          LJ-14
1811
    2.64762e+03    1.50367e+04    4.41341e+03    1.02458e+01    3.04624e+03
1812
     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)   Coul. recip.
1813
   -6.83544e+02   -1.16921e+04   -9.06575e+02    6.76595e+02    1.07675e+03
1814
      Potential    Kinetic En.   Total Energy    Temperature Pres. DC (bar)
1815
    1.36254e+04    2.44025e+04    3.80279e+04    3.04721e+02   -1.54492e+02
1816
 Pressure (bar)    dVremain/dl       dVvdw/dl   Constr. rmsd  Constr.2 rmsd
1817
   -3.69235e+02    2.21977e-02    5.87039e+01    3.39239e-06    3.41902e-06
1818

    
1819
           Step           Time         Lambda
1820
          11200       22.40000        1.00000
1821

    
1822
   Energies (kJ/mol)
1823
           Bond          Angle    Proper Dih.  Improper Dih.          LJ-14
1824
    2.64499e+03    1.54080e+04    4.44280e+03    3.30767e+00    3.12405e+03
1825
     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)   Coul. recip.
1826
   -6.75461e+02   -1.16695e+04   -9.07663e+02    6.94842e+02    1.07501e+03
1827
      Potential    Kinetic En.   Total Energy    Temperature Pres. DC (bar)
1828
    1.41404e+04    2.38934e+04    3.80337e+04    2.98364e+02   -1.54863e+02
1829
 Pressure (bar)    dVremain/dl       dVvdw/dl   Constr. rmsd  Constr.2 rmsd
1830
   -1.24117e+02    2.50337e-01    1.60363e+01    3.50840e-06    3.50866e-06
1831

    
1832
           Step           Time         Lambda
1833
          11300       22.60000        1.00000
1834

    
1835
   Energies (kJ/mol)
1836
           Bond          Angle    Proper Dih.  Improper Dih.          LJ-14
1837
    2.49944e+03    1.53869e+04    4.52619e+03    4.69447e+00    3.16195e+03
1838
     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)   Coul. recip.
1839
   -6.87588e+02   -1.17300e+04   -9.08776e+02    6.05120e+02    1.07487e+03
1840
      Potential    Kinetic En.   Total Energy    Temperature Pres. DC (bar)
1841
    1.39327e+04    2.41324e+04    3.80651e+04    3.01349e+02   -1.55243e+02
1842
 Pressure (bar)    dVremain/dl       dVvdw/dl   Constr. rmsd  Constr.2 rmsd
1843
    4.52279e+02    4.88876e-01    5.38538e+01    3.51190e-06    3.51948e-06
1844

    
1845
           Step           Time         Lambda
1846
          11400       22.80000        1.00000
1847

    
1848
   Energies (kJ/mol)
1849
           Bond          Angle    Proper Dih.  Improper Dih.          LJ-14
1850
    2.41569e+03    1.54929e+04    4.53746e+03    3.17410e+00    3.15968e+03
1851
     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)   Coul. recip.
1852
   -6.68346e+02   -1.18200e+04   -9.09910e+02    5.37891e+02    1.07778e+03
1853
      Potential    Kinetic En.   Total Energy    Temperature Pres. DC (bar)
1854
    1.38264e+04    2.41357e+04    3.79620e+04    3.01390e+02   -1.55631e+02
1855
 Pressure (bar)    dVremain/dl       dVvdw/dl   Constr. rmsd  Constr.2 rmsd
1856
    9.02770e+02   -4.46845e-02    3.74152e+01    3.53679e-06    3.54426e-06
1857

    
1858
           Step           Time         Lambda
1859
          11500       23.00000        1.00000
1860

    
1861
   Energies (kJ/mol)
1862
           Bond          Angle    Proper Dih.  Improper Dih.          LJ-14
1863
    2.60942e+03    1.53460e+04    4.47477e+03    5.32995e+00    3.06795e+03
1864
     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)   Coul. recip.
1865
   -7.17039e+02   -1.18339e+04   -9.11033e+02    5.09647e+02    1.07919e+03
1866
      Potential    Kinetic En.   Total Energy    Temperature Pres. DC (bar)
1867
    1.36303e+04    2.41753e+04    3.78056e+04    3.01885e+02   -1.56015e+02
1868
 Pressure (bar)    dVremain/dl       dVvdw/dl   Constr. rmsd  Constr.2 rmsd
1869
   -6.16322e+02    2.23377e-02    6.20897e+01    3.63871e-06    3.62631e-06
1870

    
1871
           Step           Time         Lambda
1872
          11600       23.20000        1.00000
1873

    
1874
   Energies (kJ/mol)
1875
           Bond          Angle    Proper Dih.  Improper Dih.          LJ-14
1876
    2.48539e+03    1.56409e+04    4.53889e+03    4.59282e+00    3.09035e+03
1877
     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)   Coul. recip.
1878
   -6.87568e+02   -1.18010e+04   -9.12177e+02    5.13042e+02    1.07609e+03
1879
      Potential    Kinetic En.   Total Energy    Temperature Pres. DC (bar)
1880
    1.39486e+04    2.39490e+04    3.78976e+04    2.99059e+02   -1.56408e+02
1881
 Pressure (bar)    dVremain/dl       dVvdw/dl   Constr. rmsd  Constr.2 rmsd
1882
    3.52682e+02   -1.76818e-01    1.25833e+01    3.48918e-06    3.49710e-06
1883

    
1884
           Step           Time         Lambda
1885
          11700       23.40000        1.00000
1886

    
1887
   Energies (kJ/mol)
1888
           Bond          Angle    Proper Dih.  Improper Dih.          LJ-14
1889
    2.51371e+03    1.55607e+04    4.47742e+03    3.04765e+00    3.13752e+03
1890
     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)   Coul. recip.
1891
   -6.87336e+02   -1.17795e+04   -9.13211e+02    4.95982e+02    1.07490e+03
1892
      Potential    Kinetic En.   Total Energy    Temperature Pres. DC (bar)
1893
    1.38832e+04    2.40377e+04    3.79210e+04    3.00167e+02   -1.56762e+02
1894
 Pressure (bar)    dVremain/dl       dVvdw/dl   Constr. rmsd  Constr.2 rmsd
1895
    5.45147e+02   -7.25968e-02    5.38673e+01    3.44524e-06    3.44529e-06
1896

    
1897
           Step           Time         Lambda
1898
          11800       23.60000        1.00000
1899

    
1900
   Energies (kJ/mol)
1901
           Bond          Angle    Proper Dih.  Improper Dih.          LJ-14
1902
    2.66650e+03    1.52909e+04    4.46671e+03    3.85107e+00    3.11361e+03
1903
     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)   Coul. recip.
1904
   -6.98548e+02   -1.19166e+04   -9.14129e+02    5.32617e+02    1.07763e+03
1905
      Potential    Kinetic En.   Total Energy    Temperature Pres. DC (bar)
1906
    1.36226e+04    2.43919e+04    3.80146e+04    3.04590e+02   -1.57078e+02
1907
 Pressure (bar)    dVremain/dl       dVvdw/dl   Constr. rmsd  Constr.2 rmsd
1908
   -2.29796e+02    4.63663e-02    1.18698e+01    3.52155e-06    3.49540e-06
1909

    
1910
           Step           Time         Lambda
1911
          11900       23.80000        1.00000
1912

    
1913
   Energies (kJ/mol)
1914
           Bond          Angle    Proper Dih.  Improper Dih.          LJ-14
1915
    2.58066e+03    1.51285e+04    4.31707e+03    6.86875e+00    3.11002e+03
1916
     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)   Coul. recip.
1917
   -6.96139e+02   -1.17919e+04   -9.14971e+02    6.32747e+02    1.07740e+03
1918
      Potential    Kinetic En.   Total Energy    Temperature Pres. DC (bar)
1919
    1.34503e+04    2.45008e+04    3.79512e+04    3.05950e+02   -1.57367e+02
1920
 Pressure (bar)    dVremain/dl       dVvdw/dl   Constr. rmsd  Constr.2 rmsd
1921
    4.16669e+02    2.23453e-01    3.98750e+01    3.55503e-06    3.53270e-06
1922

    
1923
           Step           Time         Lambda
1924
          12000       24.00000        1.00000
1925

    
1926
   Energies (kJ/mol)
1927
           Bond          Angle    Proper Dih.  Improper Dih.          LJ-14
1928
    2.61116e+03    1.52451e+04    4.43402e+03    3.60945e+00    3.19258e+03
1929
     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)   Coul. recip.
1930
   -7.02337e+02   -1.17551e+04   -9.15739e+02    6.92943e+02    1.07630e+03
1931
      Potential    Kinetic En.   Total Energy    Temperature Pres. DC (bar)
1932
    1.38825e+04    2.39348e+04    3.78173e+04    2.98882e+02   -1.57631e+02
1933
 Pressure (bar)    dVremain/dl       dVvdw/dl   Constr. rmsd  Constr.2 rmsd
1934
    1.84759e+02    9.96107e-02    5.35676e+01    3.36866e-06    3.36227e-06
1935

    
1936
           Step           Time         Lambda
1937
          12100       24.20000        1.00000
1938

    
1939
   Energies (kJ/mol)
1940
           Bond          Angle    Proper Dih.  Improper Dih.          LJ-14
1941
    2.60793e+03    1.51593e+04    4.41240e+03    5.86724e+00    3.12455e+03
1942
     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)   Coul. recip.
1943
   -6.61707e+02   -1.18353e+04   -9.16522e+02    5.98833e+02    1.07466e+03
1944
      Potential    Kinetic En.   Total Energy    Temperature Pres. DC (bar)
1945
    1.35701e+04    2.41402e+04    3.77103e+04    3.01446e+02   -1.57901e+02
1946
 Pressure (bar)    dVremain/dl       dVvdw/dl   Constr. rmsd  Constr.2 rmsd
1947
    1.38394e+02    8.54792e-01    3.88252e+01    3.42446e-06    3.40426e-06
1948

    
1949
           Step           Time         Lambda
1950
          12200       24.40000        1.00000
1951

    
1952
   Energies (kJ/mol)
1953
           Bond          Angle    Proper Dih.  Improper Dih.          LJ-14
1954
    2.63998e+03    1.52539e+04    4.52416e+03    4.97461e+00    3.08540e+03
1955
     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)   Coul. recip.
1956
   -6.90501e+02   -1.18665e+04   -9.17301e+02    5.85814e+02    1.07679e+03
1957
      Potential    Kinetic En.   Total Energy    Temperature Pres. DC (bar)
1958
    1.36967e+04    2.40568e+04    3.77534e+04    3.00405e+02   -1.58170e+02
1959
 Pressure (bar)    dVremain/dl       dVvdw/dl   Constr. rmsd  Constr.2 rmsd
1960
   -1.00201e+02    5.19460e-01    5.25656e+01    3.22840e-06    3.26159e-06
1961

    
1962
           Step           Time         Lambda
1963
          12300       24.60000        1.00000
1964

    
1965
   Energies (kJ/mol)
1966
           Bond          Angle    Proper Dih.  Improper Dih.          LJ-14
1967
    2.54568e+03    1.50673e+04    4.57263e+03    3.82694e+00    3.15774e+03
1968
     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)   Coul. recip.
1969
   -6.76555e+02   -1.18850e+04   -9.18017e+02    6.12998e+02    1.07459e+03
1970
      Potential    Kinetic En.   Total Energy    Temperature Pres. DC (bar)
1971
    1.35552e+04    2.40785e+04    3.76337e+04    3.00677e+02   -1.58416e+02
1972
 Pressure (bar)    dVremain/dl       dVvdw/dl   Constr. rmsd  Constr.2 rmsd
1973
    1.55730e+02   -2.75628e-01    4.52128e+01    3.45592e-06    3.44841e-06
1974

    
1975
           Step           Time         Lambda
1976
          12400       24.80000        1.00000
1977

    
1978
   Energies (kJ/mol)
1979
           Bond          Angle    Proper Dih.  Improper Dih.          LJ-14
1980
    2.49661e+03    1.47369e+04    4.55138e+03    4.12040e+00    3.21979e+03
1981
     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)   Coul. recip.
1982
   -6.70825e+02   -1.18051e+04   -9.18714e+02    5.23855e+02    1.07464e+03
1983
      Potential    Kinetic En.   Total Energy    Temperature Pres. DC (bar)
1984
    1.32127e+04    2.42155e+04    3.74281e+04    3.02386e+02   -1.58657e+02
1985
 Pressure (bar)    dVremain/dl       dVvdw/dl   Constr. rmsd  Constr.2 rmsd
1986
    3.78195e+02    7.52723e-03    5.74202e+01    3.41152e-06    3.39328e-06
1987

    
1988
           Step           Time         Lambda
1989
          12500       25.00000        1.00000
1990

    
1991
   Energies (kJ/mol)
1992
           Bond          Angle    Proper Dih.  Improper Dih.          LJ-14
1993
    2.73423e+03    1.48930e+04    4.59875e+03    7.38535e+00    3.13992e+03
1994
     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)   Coul. recip.
1995
   -6.60805e+02   -1.18744e+04   -9.19310e+02    5.60500e+02    1.07389e+03
1996
      Potential    Kinetic En.   Total Energy    Temperature Pres. DC (bar)
1997
    1.35532e+04    2.43157e+04    3.78689e+04    3.03638e+02   -1.58863e+02
1998
 Pressure (bar)    dVremain/dl       dVvdw/dl   Constr. rmsd  Constr.2 rmsd
1999
    5.24802e+02    2.93337e-01    4.67850e+01    3.40289e-06    3.41875e-06
2000

    
2001
           Step           Time         Lambda
2002
          12600       25.20000        1.00000
2003

    
2004
   Energies (kJ/mol)
2005
           Bond          Angle    Proper Dih.  Improper Dih.          LJ-14
2006
    2.70571e+03    1.53364e+04    4.61790e+03    4.39286e+00    3.07925e+03
2007
     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)   Coul. recip.
2008
   -6.53943e+02   -1.19466e+04   -9.19740e+02    4.62368e+02    1.07145e+03
2009
      Potential    Kinetic En.   Total Energy    Temperature Pres. DC (bar)
2010
    1.37572e+04    2.40467e+04    3.78039e+04    3.00279e+02   -1.59012e+02
2011
 Pressure (bar)    dVremain/dl       dVvdw/dl   Constr. rmsd  Constr.2 rmsd
2012
   -3.46728e+01    3.85318e-01    5.99550e+01    3.44149e-06    3.47686e-06
2013

    
2014
           Step           Time         Lambda
2015
          12700       25.40000        1.00000
2016

    
2017
   Energies (kJ/mol)
2018
           Bond          Angle    Proper Dih.  Improper Dih.          LJ-14
2019
    2.59083e+03    1.49937e+04    4.60443e+03    1.59572e+00    3.17804e+03
2020
     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)   Coul. recip.
2021
   -6.82030e+02   -1.18667e+04   -9.20022e+02    6.11529e+02    1.07115e+03
2022
      Potential    Kinetic En.   Total Energy    Temperature Pres. DC (bar)
2023
    1.35825e+04    2.43154e+04    3.78979e+04    3.03635e+02   -1.59109e+02
2024
 Pressure (bar)    dVremain/dl       dVvdw/dl   Constr. rmsd  Constr.2 rmsd
2025
    3.72033e+02   -7.34675e-01    3.92805e+01    3.25723e-06    3.25809e-06
2026

    
2027
           Step           Time         Lambda
2028
          12800       25.60000        1.00000
2029

    
2030
   Energies (kJ/mol)
2031
           Bond          Angle    Proper Dih.  Improper Dih.          LJ-14
2032
    2.66550e+03    1.49278e+04    4.57371e+03    7.77841e+00    3.14981e+03
2033
     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)   Coul. recip.
2034
   -6.89545e+02   -1.19466e+04   -9.20190e+02    5.36273e+02    1.07339e+03
2035
      Potential    Kinetic En.   Total Energy    Temperature Pres. DC (bar)
2036
    1.33780e+04    2.43425e+04    3.77205e+04    3.03972e+02   -1.59167e+02
2037
 Pressure (bar)    dVremain/dl       dVvdw/dl   Constr. rmsd  Constr.2 rmsd
2038
    6.97071e+01    6.16109e-01    6.66981e+01    3.46058e-06    3.47057e-06
2039

    
2040
           Step           Time         Lambda
2041
          12900       25.80000        1.00000
2042

    
2043
   Energies (kJ/mol)
2044
           Bond          Angle    Proper Dih.  Improper Dih.          LJ-14
2045
    2.55131e+03    1.51302e+04    4.51605e+03    6.82988e+00    3.04278e+03
2046
     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)   Coul. recip.
2047
   -6.68134e+02   -1.19505e+04   -9.20246e+02    6.65727e+02    1.07356e+03
2048
      Potential    Kinetic En.   Total Energy    Temperature Pres. DC (bar)
2049
    1.34476e+04    2.42648e+04    3.77124e+04    3.03002e+02   -1.59187e+02
2050
 Pressure (bar)    dVremain/dl       dVvdw/dl   Constr. rmsd  Constr.2 rmsd
2051
   -7.42529e+01    4.82853e-01    5.50881e+01    3.44921e-06    3.46558e-06
2052

    
2053
           Step           Time         Lambda
2054
          13000       26.00000        1.00000
2055

    
2056
   Energies (kJ/mol)
2057
           Bond          Angle    Proper Dih.  Improper Dih.          LJ-14
2058
    2.79308e+03    1.52326e+04    4.49144e+03    2.56113e+00    3.09518e+03
2059
     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)   Coul. recip.
2060
   -6.50840e+02   -1.18233e+04   -9.20141e+02    4.98161e+02    1.07245e+03
2061
      Potential    Kinetic En.   Total Energy    Temperature Pres. DC (bar)
2062
    1.37911e+04    2.35583e+04    3.73494e+04    2.94180e+02   -1.59151e+02
2063
 Pressure (bar)    dVremain/dl       dVvdw/dl   Constr. rmsd  Constr.2 rmsd
2064
   -2.21453e+02    4.97002e-01    6.51281e+01    3.33135e-06    3.33294e-06
2065

    
2066
           Step           Time         Lambda
2067
          13100       26.20000        1.00000
2068

    
2069
   Energies (kJ/mol)
2070
           Bond          Angle    Proper Dih.  Improper Dih.          LJ-14
2071
    2.89458e+03    1.50123e+04    4.47588e+03    4.89607e+00    3.20085e+03
2072
     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)   Coul. recip.
2073
   -6.74344e+02   -1.19141e+04   -9.19913e+02    4.15948e+02    1.06694e+03
2074
      Potential    Kinetic En.   Total Energy    Temperature Pres. DC (bar)
2075
    1.35630e+04    2.37255e+04    3.72885e+04    2.96268e+02   -1.59071e+02
2076
 Pressure (bar)    dVremain/dl       dVvdw/dl   Constr. rmsd  Constr.2 rmsd
2077
    9.05342e+01    1.36932e+00    4.38987e+01    3.28459e-06    3.32277e-06
2078

    
2079
           Step           Time         Lambda
2080
          13200       26.40000        1.00000
2081

    
2082
   Energies (kJ/mol)
2083
           Bond          Angle    Proper Dih.  Improper Dih.          LJ-14
2084
    2.55948e+03    1.51050e+04    4.49393e+03    5.64156e+00    3.14451e+03
2085
     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)   Coul. recip.
2086
   -6.62048e+02   -1.18228e+04   -9.19588e+02    5.32459e+02    1.06922e+03
2087
      Potential    Kinetic En.   Total Energy    Temperature Pres. DC (bar)
2088
    1.35058e+04    2.39370e+04    3.74428e+04    2.98909e+02   -1.58959e+02
2089
 Pressure (bar)    dVremain/dl       dVvdw/dl   Constr. rmsd  Constr.2 rmsd
2090
    7.73666e+02    1.10591e+00    4.16568e+01    3.34678e-06    3.35702e-06
2091

    
2092
           Step           Time         Lambda
2093
          13300       26.60000        1.00000
2094

    
2095
   Energies (kJ/mol)
2096
           Bond          Angle    Proper Dih.  Improper Dih.          LJ-14
2097
    2.63647e+03    1.50827e+04    4.39321e+03    3.79921e+00    3.05468e+03
2098
     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)   Coul. recip.
2099
   -7.00668e+02   -1.19424e+04   -9.19184e+02    5.20685e+02    1.06772e+03
2100
      Potential    Kinetic En.   Total Energy    Temperature Pres. DC (bar)
2101
    1.31971e+04    2.41524e+04    3.73494e+04    3.01598e+02   -1.58820e+02
2102
 Pressure (bar)    dVremain/dl       dVvdw/dl   Constr. rmsd  Constr.2 rmsd
2103
   -2.68881e+02    1.53469e+00    4.40299e+01    3.39205e-06    3.36004e-06
2104

    
2105
           Step           Time         Lambda
2106
          13400       26.80000        1.00000
2107

    
2108
   Energies (kJ/mol)
2109
           Bond          Angle    Proper Dih.  Improper Dih.          LJ-14
2110
    2.86623e+03    1.49824e+04    4.32660e+03    2.92248e+00    3.08324e+03
2111
     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)   Coul. recip.
2112
   -6.87374e+02   -1.19420e+04   -9.18743e+02    6.85694e+02    1.07131e+03
2113
      Potential    Kinetic En.   Total Energy    Temperature Pres. DC (bar)
2114
    1.34702e+04    2.40306e+04    3.75008e+04    3.00078e+02   -1.58667e+02
2115
 Pressure (bar)    dVremain/dl       dVvdw/dl   Constr. rmsd  Constr.2 rmsd
2116
   -3.96305e+02    1.01289e+00    4.00114e+01    3.42145e-06    3.42542e-06
2117

    
2118
           Step           Time         Lambda
2119
          13500       27.00000        1.00000
2120

    
2121
   Energies (kJ/mol)
2122
           Bond          Angle    Proper Dih.  Improper Dih.          LJ-14
2123
    2.48948e+03    1.53475e+04    4.46750e+03    7.60845e+00    3.17032e+03
2124
     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)   Coul. recip.
2125
   -7.37708e+02   -1.18573e+04   -9.18171e+02    6.45880e+02    1.07145e+03
2126
      Potential    Kinetic En.   Total Energy    Temperature Pres. DC (bar)
2127
    1.36865e+04    2.37932e+04    3.74797e+04    2.97113e+02   -1.58470e+02
2128
 Pressure (bar)    dVremain/dl       dVvdw/dl   Constr. rmsd  Constr.2 rmsd
2129
    7.75764e+02    4.84409e-01    4.16973e+01    3.39050e-06    3.35818e-06
2130

    
2131
           Step           Time         Lambda
2132
          13600       27.20000        1.00000
2133

    
2134
   Energies (kJ/mol)
2135
           Bond          Angle    Proper Dih.  Improper Dih.          LJ-14
2136
    2.69944e+03    1.52003e+04    4.43894e+03    3.44742e+00    3.12315e+03
2137
     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)   Coul. recip.
2138
   -6.84983e+02   -1.18452e+04   -9.17516e+02    4.86607e+02    1.06957e+03
2139
      Potential    Kinetic En.   Total Energy    Temperature Pres. DC (bar)
2140
    1.35738e+04    2.38470e+04    3.74207e+04    2.97785e+02   -1.58243e+02
2141
 Pressure (bar)    dVremain/dl       dVvdw/dl   Constr. rmsd  Constr.2 rmsd
2142
    1.51807e+02   -4.62186e-01    6.22670e+01    3.41460e-06    3.45380e-06
2143

    
2144
           Step           Time         Lambda
2145
          13700       27.40000        1.00000
2146

    
2147
   Energies (kJ/mol)
2148
           Bond          Angle    Proper Dih.  Improper Dih.          LJ-14
2149
    2.74204e+03    1.52381e+04    4.34629e+03    3.59030e+00    3.11031e+03
2150
     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)   Coul. recip.
2151
   -6.93429e+02   -1.18379e+04   -9.16753e+02    4.87505e+02    1.07001e+03
2152
      Potential    Kinetic En.   Total Energy    Temperature Pres. DC (bar)
2153
    1.35498e+04    2.39214e+04    3.74712e+04    2.98714e+02   -1.57980e+02
2154
 Pressure (bar)    dVremain/dl       dVvdw/dl   Constr. rmsd  Constr.2 rmsd
2155
   -5.69967e+02    1.18306e+00    5.95429e+01    3.36724e-06    3.38580e-06
2156

    
2157
           Step           Time         Lambda
2158
          13800       27.60000        1.00000
2159

    
2160
   Energies (kJ/mol)
2161
           Bond          Angle    Proper Dih.  Improper Dih.          LJ-14
2162
    2.61848e+03    1.50941e+04    4.40429e+03    3.21747e+00    3.13383e+03
2163
     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)   Coul. recip.
2164
   -6.63473e+02   -1.17722e+04   -9.15888e+02    6.37686e+02    1.07131e+03
2165
      Potential    Kinetic En.   Total Energy    Temperature Pres. DC (bar)
2166
    1.36114e+04    2.41100e+04    3.77213e+04    3.01069e+02   -1.57682e+02
2167
 Pressure (bar)    dVremain/dl       dVvdw/dl   Constr. rmsd  Constr.2 rmsd
2168
    4.92956e+02    2.69904e-01    2.48017e+01    3.47724e-06    3.49757e-06
2169

    
2170
           Step           Time         Lambda
2171
          13900       27.80000        1.00000
2172

    
2173
   Energies (kJ/mol)
2174
           Bond          Angle    Proper Dih.  Improper Dih.          LJ-14
2175
    2.65757e+03    1.49234e+04    4.40935e+03    4.30796e+00    3.09895e+03
2176
     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)   Coul. recip.
2177
   -6.70097e+02   -1.17797e+04   -9.14859e+02    6.03248e+02    1.07313e+03
2178
      Potential    Kinetic En.   Total Energy    Temperature Pres. DC (bar)
2179
    1.34053e+04    2.41968e+04    3.76021e+04    3.02153e+02   -1.57328e+02
2180
 Pressure (bar)    dVremain/dl       dVvdw/dl   Constr. rmsd  Constr.2 rmsd
2181
    1.52915e+02   -9.76727e-02    4.68925e+01    3.44716e-06    3.42265e-06
2182

    
2183
           Step           Time         Lambda
2184
          14000       28.00000        1.00000
2185

    
2186
   Energies (kJ/mol)
2187
           Bond          Angle    Proper Dih.  Improper Dih.          LJ-14
2188
    2.60423e+03    1.47498e+04    4.42656e+03    3.29494e+00    3.09173e+03
2189
     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)   Coul. recip.
2190
   -6.47678e+02   -1.18274e+04   -9.13716e+02    4.70923e+02    1.06705e+03
2191
      Potential    Kinetic En.   Total Energy    Temperature Pres. DC (bar)
2192
    1.30249e+04    2.42876e+04    3.73125e+04    3.03287e+02   -1.56936e+02
2193
 Pressure (bar)    dVremain/dl       dVvdw/dl   Constr. rmsd  Constr.2 rmsd
2194
    4.89209e+01    6.29281e-01    4.34159e+01    3.50771e-06    3.47287e-06
2195

    
2196
           Step           Time         Lambda
2197
          14100       28.20000        1.00000
2198

    
2199
   Energies (kJ/mol)
2200
           Bond          Angle    Proper Dih.  Improper Dih.          LJ-14
2201
    2.70676e+03    1.48390e+04    4.53605e+03    4.89967e+00    3.17107e+03
2202
     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)   Coul. recip.
2203
   -6.99315e+02   -1.18396e+04   -9.12521e+02    5.74213e+02    1.07297e+03
2204
      Potential    Kinetic En.   Total Energy    Temperature Pres. DC (bar)
2205
    1.34536e+04    2.41546e+04    3.76082e+04    3.01627e+02   -1.56526e+02
2206
 Pressure (bar)    dVremain/dl       dVvdw/dl   Constr. rmsd  Constr.2 rmsd
2207
    5.69949e+02   -1.04980e+00    5.81059e+01    3.54462e-06    3.51822e-06
2208

    
2209
           Step           Time         Lambda
2210
          14200       28.40000        1.00000
2211

    
2212
   Energies (kJ/mol)
2213
           Bond          Angle    Proper Dih.  Improper Dih.          LJ-14
2214
    2.56075e+03    1.51383e+04    4.46597e+03    5.69092e+00    3.20246e+03
2215
     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)   Coul. recip.
2216
   -6.37312e+02   -1.17881e+04   -9.11348e+02    5.00731e+02    1.06482e+03
2217
      Potential    Kinetic En.   Total Energy    Temperature Pres. DC (bar)
2218
    1.36020e+04    2.42061e+04    3.78081e+04    3.02270e+02   -1.56123e+02
2219
 Pressure (bar)    dVremain/dl       dVvdw/dl   Constr. rmsd  Constr.2 rmsd
2220
    4.38411e+02   -5.45061e-01    6.55988e+01    3.37507e-06    3.36997e-06
2221

    
2222
           Step           Time         Lambda
2223
          14300       28.60000        1.00000
2224

    
2225
   Energies (kJ/mol)
2226
           Bond          Angle    Proper Dih.  Improper Dih.          LJ-14
2227
    2.67610e+03    1.54882e+04    4.41432e+03    2.85361e+00    3.09087e+03
2228
     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)   Coul. recip.
2229
   -6.55538e+02   -1.16928e+04   -9.10273e+02    5.80310e+02    1.06873e+03
2230
      Potential    Kinetic En.   Total Energy    Temperature Pres. DC (bar)
2231
    1.40628e+04    2.37539e+04    3.78167e+04    2.96623e+02   -1.55755e+02
2232
 Pressure (bar)    dVremain/dl       dVvdw/dl   Constr. rmsd  Constr.2 rmsd
2233
   -2.14653e+02   -5.78080e-01    5.37030e+01    3.36652e-06    3.35861e-06
2234

    
2235
           Step           Time         Lambda
2236
          14400       28.80000        1.00000
2237

    
2238
   Energies (kJ/mol)
2239
           Bond          Angle    Proper Dih.  Improper Dih.          LJ-14
2240
    2.78217e+03    1.55614e+04    4.47552e+03    4.32585e+00    3.11294e+03
2241
     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)   Coul. recip.
2242
   -6.66250e+02   -1.17364e+04   -9.09230e+02    4.76085e+02    1.06845e+03
2243
      Potential    Kinetic En.   Total Energy    Temperature Pres. DC (bar)
2244
    1.41690e+04    2.37604e+04    3.79294e+04    2.96704e+02   -1.55398e+02
2245
 Pressure (bar)    dVremain/dl       dVvdw/dl   Constr. rmsd  Constr.2 rmsd
2246
   -2.07843e+02   -5.97079e-01    1.11513e+01    3.34747e-06    3.34774e-06
2247

    
2248
           Step           Time         Lambda
2249
          14500       29.00000        1.00000
2250

    
2251
   Energies (kJ/mol)
2252
           Bond          Angle    Proper Dih.  Improper Dih.          LJ-14
2253
    2.64240e+03    1.53927e+04    4.39058e+03    4.53592e+00    3.13581e+03
2254
     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)   Coul. recip.
2255
   -6.64926e+02   -1.17052e+04   -9.08260e+02    5.79261e+02    1.06540e+03
2256
      Potential    Kinetic En.   Total Energy    Temperature Pres. DC (bar)
2257
    1.39323e+04    2.39650e+04    3.78973e+04    2.99259e+02   -1.55067e+02
2258
 Pressure (bar)    dVremain/dl       dVvdw/dl   Constr. rmsd  Constr.2 rmsd
2259
    4.00938e+02    1.03702e+00    7.01666e+01    3.49231e-06    3.49931e-06
2260

    
2261
           Step           Time         Lambda
2262
          14600       29.20000        1.00000
2263

    
2264
   Energies (kJ/mol)
2265
           Bond          Angle    Proper Dih.  Improper Dih.          LJ-14
2266
    2.72131e+03    1.51774e+04    4.44837e+03    3.38472e+00    3.16176e+03
2267
     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)   Coul. recip.
2268
   -6.40506e+02   -1.16501e+04   -9.07328e+02    4.53743e+02    1.06411e+03
2269
      Potential    Kinetic En.   Total Energy    Temperature Pres. DC (bar)
2270
    1.38321e+04    2.40476e+04    3.78797e+04    3.00290e+02   -1.54749e+02
2271
 Pressure (bar)    dVremain/dl       dVvdw/dl   Constr. rmsd  Constr.2 rmsd
2272
    4.06890e+02   -1.86662e-01    1.53362e+01    3.32619e-06    3.34731e-06
2273

    
2274
           Step           Time         Lambda
2275
          14700       29.40000        1.00000
2276

    
2277
   Energies (kJ/mol)
2278
           Bond          Angle    Proper Dih.  Improper Dih.          LJ-14
2279
    2.55178e+03    1.51826e+04    4.44929e+03    6.04217e+00    3.07006e+03
2280
     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)   Coul. recip.
2281
   -6.55773e+02   -1.16353e+04   -9.06331e+02    5.90359e+02    1.06686e+03
2282
      Potential    Kinetic En.   Total Energy    Temperature Pres. DC (bar)
2283
    1.37196e+04    2.44546e+04    3.81741e+04    3.05372e+02   -1.54409e+02
2284
 Pressure (bar)    dVremain/dl       dVvdw/dl   Constr. rmsd  Constr.2 rmsd
2285
    1.14503e+02   -3.30131e-01    2.07088e+01    3.42082e-06    3.39802e-06
2286

    
2287
           Step           Time         Lambda
2288
          14800       29.60000        1.00000
2289

    
2290
   Energies (kJ/mol)
2291
           Bond          Angle    Proper Dih.  Improper Dih.          LJ-14
2292
    2.75726e+03    1.50355e+04    4.53502e+03    8.43994e+00    3.09523e+03
2293
     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)   Coul. recip.
2294
   -6.65429e+02   -1.16142e+04   -9.05242e+02    6.20854e+02    1.06485e+03
2295
      Potential    Kinetic En.   Total Energy    Temperature Pres. DC (bar)
2296
    1.39323e+04    2.42583e+04    3.81906e+04    3.02921e+02   -1.54038e+02
2297
 Pressure (bar)    dVremain/dl       dVvdw/dl   Constr. rmsd  Constr.2 rmsd
2298
   -3.57616e+02   -7.31810e-01    5.31513e+01    3.45803e-06    3.46885e-06
2299

    
2300
Writing checkpoint, step 14880 at Tue Apr  1 22:07:37 2014
2301

    
2302

    
2303
           Step           Time         Lambda
2304
          14900       29.80000        1.00000
2305

    
2306
   Energies (kJ/mol)
2307
           Bond          Angle    Proper Dih.  Improper Dih.          LJ-14
2308
    2.67357e+03    1.52592e+04    4.60003e+03    5.73030e+00    3.18096e+03
2309
     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)   Coul. recip.
2310
   -6.41283e+02   -1.16833e+04   -9.04215e+02    4.71785e+02    1.06659e+03
2311
      Potential    Kinetic En.   Total Energy    Temperature Pres. DC (bar)
2312
    1.40291e+04    2.41329e+04    3.81620e+04    3.01355e+02   -1.53689e+02
2313
 Pressure (bar)    dVremain/dl       dVvdw/dl   Constr. rmsd  Constr.2 rmsd
2314
   -1.20442e+02   -2.33242e-01    5.91692e+01    3.42856e-06    3.44306e-06
2315

    
2316
           Step           Time         Lambda
2317
          15000       30.00000        1.00000
2318

    
2319
   Energies (kJ/mol)
2320
           Bond          Angle    Proper Dih.  Improper Dih.          LJ-14
2321
    2.58743e+03    1.53395e+04    4.58251e+03    1.08971e+01    3.20255e+03
2322
     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)   Coul. recip.
2323
   -6.64463e+02   -1.15155e+04   -9.03261e+02    6.03913e+02    1.06710e+03
2324
      Potential    Kinetic En.   Total Energy    Temperature Pres. DC (bar)
2325
    1.43107e+04    2.41292e+04    3.84399e+04    3.01309e+02   -1.53365e+02
2326
 Pressure (bar)    dVremain/dl       dVvdw/dl   Constr. rmsd  Constr.2 rmsd
2327
    3.95096e+02   -1.21512e+00    3.42508e+01    3.46766e-06    3.46592e-06
2328

    
2329
           Step           Time         Lambda
2330
          15100       30.20000        1.00000
2331

    
2332
   Energies (kJ/mol)
2333
           Bond          Angle    Proper Dih.  Improper Dih.          LJ-14
2334
    2.69920e+03    1.52021e+04    4.49055e+03    4.98235e+00    3.09002e+03
2335
     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)   Coul. recip.
2336
   -6.51246e+02   -1.15515e+04   -9.02330e+02    6.30455e+02    1.06552e+03
2337
      Potential    Kinetic En.   Total Energy    Temperature Pres. DC (bar)
2338
    1.40777e+04    2.42281e+04    3.83058e+04    3.02544e+02   -1.53049e+02
2339
 Pressure (bar)    dVremain/dl       dVvdw/dl   Constr. rmsd  Constr.2 rmsd
2340
   -4.97474e+02   -4.71542e-01    6.41614e+01    3.45494e-06    3.45851e-06
2341

    
2342
           Step           Time         Lambda
2343
          15200       30.40000        1.00000
2344

    
2345
   Energies (kJ/mol)
2346
           Bond          Angle    Proper Dih.  Improper Dih.          LJ-14
2347
    2.68443e+03    1.50759e+04    4.50346e+03    6.58214e+00    3.15566e+03
2348
     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)   Coul. recip.
2349
   -6.79563e+02   -1.14520e+04   -9.01393e+02    4.88713e+02    1.06799e+03
2350
      Potential    Kinetic En.   Total Energy    Temperature Pres. DC (bar)
2351
    1.39498e+04    2.41071e+04    3.80568e+04    3.01033e+02   -1.52731e+02
2352
 Pressure (bar)    dVremain/dl       dVvdw/dl   Constr. rmsd  Constr.2 rmsd
2353
   -8.66450e+01   -4.49452e-01    3.77217e+01    3.48032e-06    3.47356e-06
2354

    
2355
           Step           Time         Lambda
2356
          15300       30.60000        1.00000
2357

    
2358
   Energies (kJ/mol)
2359
           Bond          Angle    Proper Dih.  Improper Dih.          LJ-14
2360
    2.59928e+03    1.50544e+04    4.59423e+03    1.37023e+01    3.17920e+03
2361
     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)   Coul. recip.
2362
   -6.49198e+02   -1.15643e+04   -9.00423e+02    5.02246e+02    1.06302e+03
2363
      Potential    Kinetic En.   Total Energy    Temperature Pres. DC (bar)
2364
    1.38921e+04    2.41152e+04    3.80073e+04    3.01134e+02   -1.52403e+02
2365
 Pressure (bar)    dVremain/dl       dVvdw/dl   Constr. rmsd  Constr.2 rmsd
2366
    2.26851e+01    9.30440e-03   -6.01046e+01    3.48401e-06    3.45116e-06
2367

    
2368
           Step           Time         Lambda
2369
          15400       30.80000        1.00000
2370

    
2371
   Energies (kJ/mol)
2372
           Bond          Angle    Proper Dih.  Improper Dih.          LJ-14
2373
    2.61561e+03    1.51416e+04    4.61613e+03    7.46550e+00    3.05724e+03
2374
     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)   Coul. recip.
2375
   -6.56799e+02   -1.14584e+04   -8.99496e+02    4.95653e+02    1.06422e+03
2376
      Potential    Kinetic En.   Total Energy    Temperature Pres. DC (bar)
2377
    1.39833e+04    2.41636e+04    3.81469e+04    3.01739e+02   -1.52089e+02
2378
 Pressure (bar)    dVremain/dl       dVvdw/dl   Constr. rmsd  Constr.2 rmsd
2379
    2.65387e+02    2.60850e-01   -4.76126e+00    3.45599e-06    3.45808e-06
2380

    
2381
           Step           Time         Lambda
2382
          15500       31.00000        1.00000
2383

    
2384
   Energies (kJ/mol)
2385
           Bond          Angle    Proper Dih.  Improper Dih.          LJ-14
2386
    2.72904e+03    1.51783e+04    4.60470e+03    1.10961e+01    3.08610e+03
2387
     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)   Coul. recip.
2388
   -6.47777e+02   -1.15672e+04   -8.98554e+02    5.01805e+02    1.06201e+03
2389
      Potential    Kinetic En.   Total Energy    Temperature Pres. DC (bar)
2390
    1.40595e+04    2.42475e+04    3.83070e+04    3.02786e+02   -1.51771e+02
2391
 Pressure (bar)    dVremain/dl       dVvdw/dl   Constr. rmsd  Constr.2 rmsd
2392
   -2.84001e+02    6.92537e-01    5.30880e+01    3.55352e-06    3.55794e-06
2393

    
2394
           Step           Time         Lambda
2395
          15600       31.20000        1.00000
2396

    
2397
   Energies (kJ/mol)
2398
           Bond          Angle    Proper Dih.  Improper Dih.          LJ-14
2399
    2.72590e+03    1.52496e+04    4.54071e+03    1.10196e+01    3.16697e+03
2400
     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)   Coul. recip.
2401
   -6.57517e+02   -1.15317e+04   -8.97637e+02    4.74979e+02    1.06514e+03
2402
      Potential    Kinetic En.   Total Energy    Temperature Pres. DC (bar)
2403
    1.41475e+04    2.40763e+04    3.82237e+04    3.00648e+02   -1.51461e+02
2404
 Pressure (bar)    dVremain/dl       dVvdw/dl   Constr. rmsd  Constr.2 rmsd
2405
    5.56100e+02    7.48345e-01    5.21432e+01    3.41048e-06    3.39347e-06
2406

    
2407
           Step           Time         Lambda
2408
          15700       31.40000        1.00000
2409

    
2410
   Energies (kJ/mol)
2411
           Bond          Angle    Proper Dih.  Improper Dih.          LJ-14
2412
    2.52752e+03    1.52421e+04    4.52821e+03    8.66081e+00    3.18120e+03
2413
     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)   Coul. recip.
2414
   -6.18349e+02   -1.14127e+04   -8.96746e+02    6.64591e+02    1.06488e+03
2415
      Potential    Kinetic En.   Total Energy    Temperature Pres. DC (bar)
2416
    1.42894e+04    2.41677e+04    3.84571e+04    3.01790e+02   -1.51160e+02
2417
 Pressure (bar)    dVremain/dl       dVvdw/dl   Constr. rmsd  Constr.2 rmsd
2418
    6.65980e+02    8.07173e-01    2.98269e+01    3.44635e-06    3.43715e-06
2419

    
2420
           Step           Time         Lambda
2421
          15800       31.60000        1.00000
2422

    
2423
   Energies (kJ/mol)
2424
           Bond          Angle    Proper Dih.  Improper Dih.          LJ-14
2425
    2.67177e+03    1.50275e+04    4.61588e+03    7.20193e+00    3.07696e+03
2426
     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)   Coul. recip.
2427
   -6.38088e+02   -1.16435e+04   -8.95822e+02    6.49400e+02    1.06775e+03
2428
      Potential    Kinetic En.   Total Energy    Temperature Pres. DC (bar)
2429
    1.39390e+04    2.45681e+04    3.85071e+04    3.06790e+02   -1.50849e+02
2430
 Pressure (bar)    dVremain/dl       dVvdw/dl   Constr. rmsd  Constr.2 rmsd
2431
   -6.09965e+02   -2.08246e-02    6.28805e+01    3.55210e-06    3.53875e-06
2432

    
2433
           Step           Time         Lambda
2434
          15900       31.80000        1.00000
2435

    
2436
   Energies (kJ/mol)
2437
           Bond          Angle    Proper Dih.  Improper Dih.          LJ-14
2438
    2.54095e+03    1.52518e+04    4.56372e+03    6.84278e+00    3.06031e+03
2439
     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)   Coul. recip.
2440
   -6.58923e+02   -1.16131e+04   -8.95060e+02    6.16812e+02    1.06906e+03
2441
      Potential    Kinetic En.   Total Energy    Temperature Pres. DC (bar)
2442
    1.39424e+04    2.44991e+04    3.84415e+04    3.05928e+02   -1.50592e+02
2443
 Pressure (bar)    dVremain/dl       dVvdw/dl   Constr. rmsd  Constr.2 rmsd
2444
    2.06774e+02   -5.25204e-01   -4.08597e+01    3.61844e-06    3.61590e-06
2445

    
2446
           Step           Time         Lambda
2447
          16000       32.00000        1.00000
2448

    
2449
   Energies (kJ/mol)
2450
           Bond          Angle    Proper Dih.  Improper Dih.          LJ-14
2451
    2.84949e+03    1.51198e+04    4.49385e+03    4.93818e+00    3.12217e+03
2452
     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)   Coul. recip.
2453
   -6.99091e+02   -1.14670e+04   -8.94395e+02    5.77037e+02    1.06436e+03
2454
      Potential    Kinetic En.   Total Energy    Temperature Pres. DC (bar)
2455
    1.41711e+04    2.41019e+04    3.82731e+04    3.00969e+02   -1.50369e+02
2456
 Pressure (bar)    dVremain/dl       dVvdw/dl   Constr. rmsd  Constr.2 rmsd
2457
   -2.69587e+02   -5.09236e-01    4.12543e+01    3.44418e-06    3.42678e-06
2458

    
2459
           Step           Time         Lambda
2460
          16100       32.20000        1.00000
2461

    
2462
   Energies (kJ/mol)
2463
           Bond          Angle    Proper Dih.  Improper Dih.          LJ-14
2464
    2.70658e+03    1.51596e+04    4.57425e+03    5.12686e+00    3.14499e+03
2465
     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)   Coul. recip.
2466
   -6.52026e+02   -1.14802e+04   -8.93742e+02    4.61880e+02    1.06429e+03
2467
      Potential    Kinetic En.   Total Energy    Temperature Pres. DC (bar)
2468
    1.40908e+04    2.42015e+04    3.82923e+04    3.02212e+02   -1.50149e+02
2469
 Pressure (bar)    dVremain/dl       dVvdw/dl   Constr. rmsd  Constr.2 rmsd
2470
    8.39097e+01    9.50091e-02    4.49930e+01    3.46479e-06    3.45071e-06
2471

    
2472
           Step           Time         Lambda
2473
          16200       32.40000        1.00000
2474

    
2475
   Energies (kJ/mol)
2476
           Bond          Angle    Proper Dih.  Improper Dih.          LJ-14
2477
    2.77636e+03    1.52669e+04    4.52273e+03    8.89228e+00    3.12019e+03
2478
     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)   Coul. recip.
2479
   -6.69971e+02   -1.13892e+04   -8.93137e+02    5.40377e+02    1.06704e+03
2480
      Potential    Kinetic En.   Total Energy    Temperature Pres. DC (bar)
2481
    1.43502e+04    2.39450e+04    3.82952e+04    2.99009e+02   -1.49946e+02
2482
 Pressure (bar)    dVremain/dl       dVvdw/dl   Constr. rmsd  Constr.2 rmsd
2483
   -2.55779e+02   -2.58396e-01   -5.65030e-01    3.48739e-06    3.50603e-06
2484

    
2485
           Step           Time         Lambda
2486
          16300       32.60000        1.00000
2487

    
2488
   Energies (kJ/mol)
2489
           Bond          Angle    Proper Dih.  Improper Dih.          LJ-14
2490
    2.54464e+03    1.52367e+04    4.60808e+03    6.40456e+00    3.12715e+03
2491
     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)   Coul. recip.
2492
   -6.55633e+02   -1.13752e+04   -8.92523e+02    5.82615e+02    1.06687e+03
2493
      Potential    Kinetic En.   Total Energy    Temperature Pres. DC (bar)
2494
    1.42491e+04    2.41797e+04    3.84288e+04    3.01939e+02   -1.49740e+02
2495
 Pressure (bar)    dVremain/dl       dVvdw/dl   Constr. rmsd  Constr.2 rmsd
2496
   -7.21071e+01    5.23974e-01    5.32525e+01    3.51222e-06    3.51899e-06
2497

    
2498
           Step           Time         Lambda
2499
          16400       32.80000        1.00000
2500

    
2501
   Energies (kJ/mol)
2502
           Bond          Angle    Proper Dih.  Improper Dih.          LJ-14
2503
    2.59099e+03    1.54358e+04    4.50789e+03    1.17859e+00    3.06078e+03
2504
     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)   Coul. recip.
2505
   -6.70446e+02   -1.14919e+04   -8.91897e+02    4.79209e+02    1.06548e+03
2506
      Potential    Kinetic En.   Total Energy    Temperature Pres. DC (bar)
2507
    1.40871e+04    2.43925e+04    3.84796e+04    3.04597e+02   -1.49530e+02
2508
 Pressure (bar)    dVremain/dl       dVvdw/dl   Constr. rmsd  Constr.2 rmsd
2509
   -5.55507e+01    2.20198e-01    5.23313e+01    3.52592e-06    3.53692e-06
2510

    
2511
           Step           Time         Lambda
2512
          16500       33.00000        1.00000
2513

    
2514
   Energies (kJ/mol)
2515
           Bond          Angle    Proper Dih.  Improper Dih.          LJ-14
2516
    2.56300e+03    1.55410e+04    4.45174e+03    4.66434e+00    3.09089e+03
2517
     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)   Coul. recip.
2518
   -6.97865e+02   -1.14620e+04   -8.91304e+02    5.76148e+02    1.07071e+03
2519
      Potential    Kinetic En.   Total Energy    Temperature Pres. DC (bar)
2520
    1.42470e+04    2.44425e+04    3.86896e+04    3.05222e+02   -1.49331e+02
2521
 Pressure (bar)    dVremain/dl       dVvdw/dl   Constr. rmsd  Constr.2 rmsd
2522
   -1.69213e+02    5.43186e-01    5.22915e+01    3.52578e-06    3.53772e-06
2523

    
2524
           Step           Time         Lambda
2525
          16600       33.20000        1.00000
2526

    
2527
   Energies (kJ/mol)
2528
           Bond          Angle    Proper Dih.  Improper Dih.          LJ-14
2529
    2.66517e+03    1.50606e+04    4.48238e+03    4.73225e+00    3.15528e+03
2530
     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)   Coul. recip.
2531
   -7.00004e+02   -1.14618e+04   -8.90807e+02    5.15786e+02    1.06972e+03
2532
      Potential    Kinetic En.   Total Energy    Temperature Pres. DC (bar)
2533
    1.39011e+04    2.46365e+04    3.85376e+04    3.07644e+02   -1.49165e+02
2534
 Pressure (bar)    dVremain/dl       dVvdw/dl   Constr. rmsd  Constr.2 rmsd
2535
   -2.70158e+02   -7.10067e-02    5.53211e+01    3.59187e-06    3.57355e-06
2536

    
2537
           Step           Time         Lambda
2538
          16700       33.40000        1.00000
2539

    
2540
   Energies (kJ/mol)
2541
           Bond          Angle    Proper Dih.  Improper Dih.          LJ-14
2542
    2.59453e+03    1.54330e+04    4.38882e+03    5.01576e+00    3.17160e+03
2543
     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)   Coul. recip.
2544
   -6.78713e+02   -1.14007e+04   -8.90367e+02    5.19690e+02    1.06788e+03
2545
      Potential    Kinetic En.   Total Energy    Temperature Pres. DC (bar)
2546
    1.42108e+04    2.42988e+04    3.85096e+04    3.03427e+02   -1.49017e+02
2547
 Pressure (bar)    dVremain/dl       dVvdw/dl   Constr. rmsd  Constr.2 rmsd
2548
    7.86349e+02   -5.13518e-01    4.55777e+01    3.61698e-06    3.60971e-06
2549

    
2550
           Step           Time         Lambda
2551
          16800       33.60000        1.00000
2552

    
2553
   Energies (kJ/mol)
2554
           Bond          Angle    Proper Dih.  Improper Dih.          LJ-14
2555
    2.70327e+03    1.52188e+04    4.43357e+03    1.10519e+01    3.05992e+03
2556
     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)   Coul. recip.
2557
   -6.69380e+02   -1.13314e+04   -8.89926e+02    5.28910e+02    1.06738e+03
2558
      Potential    Kinetic En.   Total Energy    Temperature Pres. DC (bar)
2559
    1.41322e+04    2.45356e+04    3.86678e+04    3.06384e+02   -1.48870e+02
2560
 Pressure (bar)    dVremain/dl       dVvdw/dl   Constr. rmsd  Constr.2 rmsd
2561
    1.13530e+02   -2.10371e-02    5.98133e+01    3.60854e-06    3.60669e-06
2562

    
2563
           Step           Time         Lambda
2564
          16900       33.80000        1.00000
2565

    
2566
   Energies (kJ/mol)
2567
           Bond          Angle    Proper Dih.  Improper Dih.          LJ-14
2568
    2.70155e+03    1.53694e+04    4.57676e+03    4.32378e+00    3.06857e+03
2569
     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)   Coul. recip.
2570
   -6.67641e+02   -1.14104e+04   -8.89516e+02    6.33738e+02    1.06930e+03
2571
      Potential    Kinetic En.   Total Energy    Temperature Pres. DC (bar)
2572
    1.44561e+04    2.44829e+04    3.89390e+04    3.05726e+02   -1.48733e+02
2573
 Pressure (bar)    dVremain/dl       dVvdw/dl   Constr. rmsd  Constr.2 rmsd
2574
   -3.24110e+02   -5.10799e-01    4.45194e+01    3.49099e-06    3.50389e-06
2575

    
2576
           Step           Time         Lambda
2577
          17000       34.00000        1.00000
2578

    
2579
   Energies (kJ/mol)
2580
           Bond          Angle    Proper Dih.  Improper Dih.          LJ-14
2581
    2.67855e+03    1.53360e+04    4.45884e+03    3.74123e+00    3.15979e+03
2582
     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)   Coul. recip.
2583
   -6.22837e+02   -1.13608e+04   -8.89175e+02    4.94459e+02    1.06531e+03
2584
      Potential    Kinetic En.   Total Energy    Temperature Pres. DC (bar)
2585
    1.43238e+04    2.45116e+04    3.88354e+04    3.06084e+02   -1.48619e+02
2586
 Pressure (bar)    dVremain/dl       dVvdw/dl   Constr. rmsd  Constr.2 rmsd
2587
    1.42094e+02   -5.75719e-01   -7.47225e+00    3.58223e-06    3.60110e-06
2588

    
2589
           Step           Time         Lambda
2590
          17100       34.20000        1.00000
2591

    
2592
   Energies (kJ/mol)
2593
           Bond          Angle    Proper Dih.  Improper Dih.          LJ-14
2594
    2.76885e+03    1.54395e+04    4.52036e+03    4.53960e+00    3.07995e+03
2595
     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)   Coul. recip.
2596
   -6.51884e+02   -1.13944e+04   -8.88936e+02    4.82346e+02    1.06479e+03
2597
      Potential    Kinetic En.   Total Energy    Temperature Pres. DC (bar)
2598
    1.44251e+04    2.44446e+04    3.88698e+04    3.05248e+02   -1.48539e+02
2599
 Pressure (bar)    dVremain/dl       dVvdw/dl   Constr. rmsd  Constr.2 rmsd
2600
   -4.92293e+02   -6.69447e-01    5.25338e+01    3.60971e-06    3.63354e-06
2601

    
2602
           Step           Time         Lambda
2603
          17200       34.40000        1.00000
2604

    
2605
   Energies (kJ/mol)
2606
           Bond          Angle    Proper Dih.  Improper Dih.          LJ-14
2607
    2.60396e+03    1.52732e+04    4.38299e+03    3.87262e+00    3.07765e+03
2608
     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)   Coul. recip.
2609
   -6.42443e+02   -1.13242e+04   -8.88751e+02    6.07193e+02    1.06575e+03
2610
      Potential    Kinetic En.   Total Energy    Temperature Pres. DC (bar)
2611
    1.41592e+04    2.45883e+04    3.87476e+04    3.07043e+02   -1.48477e+02
2612
 Pressure (bar)    dVremain/dl       dVvdw/dl   Constr. rmsd  Constr.2 rmsd
2613
    1.29828e+02   -6.28147e-01    5.70403e+01    3.57213e-06    3.57552e-06
2614

    
2615
           Step           Time         Lambda
2616
          17300       34.60000        1.00000
2617

    
2618
   Energies (kJ/mol)
2619
           Bond          Angle    Proper Dih.  Improper Dih.          LJ-14
2620
    2.67370e+03    1.55578e+04    4.55541e+03    5.30753e+00    3.13625e+03
2621
     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)   Coul. recip.
2622
   -6.86919e+02   -1.14876e+04   -8.88624e+02    4.88884e+02    1.06865e+03
2623
      Potential    Kinetic En.   Total Energy    Temperature Pres. DC (bar)
2624
    1.44229e+04    2.44173e+04    3.88402e+04    3.04906e+02   -1.48435e+02
2625
 Pressure (bar)    dVremain/dl       dVvdw/dl   Constr. rmsd  Constr.2 rmsd
2626
   -8.34297e+01   -3.69272e-01    4.18509e+01    3.61975e-06    3.58419e-06
2627

    
2628
           Step           Time         Lambda
2629
          17400       34.80000        1.00000
2630

    
2631
   Energies (kJ/mol)
2632
           Bond          Angle    Proper Dih.  Improper Dih.          LJ-14
2633
    2.57122e+03    1.54240e+04    4.42960e+03    5.41614e+00    3.10044e+03
2634
     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)   Coul. recip.
2635
   -6.64552e+02   -1.14001e+04   -8.88623e+02    4.78550e+02    1.06782e+03
2636
      Potential    Kinetic En.   Total Energy    Temperature Pres. DC (bar)
2637
    1.41238e+04    2.46851e+04    3.88089e+04    3.08251e+02   -1.48434e+02
2638
 Pressure (bar)    dVremain/dl       dVvdw/dl   Constr. rmsd  Constr.2 rmsd
2639
   -2.57191e+02   -7.17844e-01    2.98881e+01    3.61164e-06    3.59368e-06
2640

    
2641
           Step           Time         Lambda
2642
          17500       35.00000        1.00000
2643

    
2644
   Energies (kJ/mol)
2645
           Bond          Angle    Proper Dih.  Improper Dih.          LJ-14
2646
    2.55830e+03    1.55043e+04    4.57931e+03    3.65737e+00    3.13351e+03
2647
     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)   Coul. recip.
2648
   -6.84650e+02   -1.14543e+04   -8.88685e+02    4.64220e+02    1.06753e+03
2649
      Potential    Kinetic En.   Total Energy    Temperature Pres. DC (bar)
2650
    1.42831e+04    2.45686e+04    3.88518e+04    3.06796e+02   -1.48455e+02
2651
 Pressure (bar)    dVremain/dl       dVvdw/dl   Constr. rmsd  Constr.2 rmsd
2652
   -1.02458e+02   -3.67533e-01    1.40749e+01    3.57363e-06    3.55204e-06
2653

    
2654
           Step           Time         Lambda
2655
          17600       35.20000        1.00000
2656

    
2657
   Energies (kJ/mol)
2658
           Bond          Angle    Proper Dih.  Improper Dih.          LJ-14
2659
    2.62765e+03    1.58782e+04    4.38231e+03    4.55959e+00    3.13727e+03
2660
     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)   Coul. recip.
2661
   -6.37146e+02   -1.13822e+04   -8.88776e+02    4.98527e+02    1.06738e+03
2662
      Potential    Kinetic En.   Total Energy    Temperature Pres. DC (bar)
2663
    1.46878e+04    2.44876e+04    3.91754e+04    3.05785e+02   -1.48485e+02
2664
 Pressure (bar)    dVremain/dl       dVvdw/dl   Constr. rmsd  Constr.2 rmsd
2665
    2.25529e+01    4.84874e-01    3.27496e+01    3.39914e-06    3.39175e-06
2666

    
2667
           Step           Time         Lambda
2668
          17700       35.40000        1.00000
2669

    
2670
   Energies (kJ/mol)
2671
           Bond          Angle    Proper Dih.  Improper Dih.          LJ-14
2672
    2.62633e+03    1.56199e+04    4.45643e+03    6.30880e+00    3.11495e+03
2673
     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)   Coul. recip.
2674
   -6.98862e+02   -1.14338e+04   -8.88948e+02    6.42520e+02    1.07311e+03
2675
      Potential    Kinetic En.   Total Energy    Temperature Pres. DC (bar)
2676
    1.45179e+04    2.49983e+04    3.95162e+04    3.12162e+02   -1.48543e+02
2677
 Pressure (bar)    dVremain/dl       dVvdw/dl   Constr. rmsd  Constr.2 rmsd
2678
   -1.80670e+01   -3.13185e-01   -2.58978e+01    3.64596e-06    3.64531e-06
2679

    
2680
           Step           Time         Lambda
2681
          17800       35.60000        1.00000
2682

    
2683
   Energies (kJ/mol)
2684
           Bond          Angle    Proper Dih.  Improper Dih.          LJ-14
2685
    2.84628e+03    1.53478e+04    4.51486e+03    4.63040e+00    3.11738e+03
2686
     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)   Coul. recip.
2687
   -6.48069e+02   -1.14563e+04   -8.89188e+02    5.75459e+02    1.06707e+03
2688
      Potential    Kinetic En.   Total Energy    Temperature Pres. DC (bar)
2689
    1.44799e+04    2.48757e+04    3.93556e+04    3.10631e+02   -1.48623e+02
2690
 Pressure (bar)    dVremain/dl       dVvdw/dl   Constr. rmsd  Constr.2 rmsd
2691
   -2.70368e+02   -9.76844e-01    5.97057e+01    3.61482e-06    3.61175e-06
2692

    
2693
           Step           Time         Lambda
2694
          17900       35.80000        1.00000
2695

    
2696
   Energies (kJ/mol)
2697
           Bond          Angle    Proper Dih.  Improper Dih.          LJ-14
2698
    2.72983e+03    1.55075e+04    4.55459e+03    1.16099e+01    3.18512e+03
2699
     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)   Coul. recip.
2700
   -6.28494e+02   -1.13426e+04   -8.89479e+02    5.83137e+02    1.06717e+03
2701
      Potential    Kinetic En.   Total Energy    Temperature Pres. DC (bar)
2702
    1.47783e+04    2.45495e+04    3.93278e+04    3.06557e+02   -1.48720e+02
2703
 Pressure (bar)    dVremain/dl       dVvdw/dl   Constr. rmsd  Constr.2 rmsd
2704
    8.16934e+02    9.85862e-01    2.69838e+01    3.53517e-06    3.50874e-06
2705

    
2706
           Step           Time         Lambda
2707
          18000       36.00000        1.00000
2708

    
2709
   Energies (kJ/mol)
2710
           Bond          Angle    Proper Dih.  Improper Dih.          LJ-14
2711
    2.67322e+03    1.57612e+04    4.61737e+03    7.62987e+00    3.11962e+03
2712
     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)   Coul. recip.
2713
   -6.77226e+02   -1.13502e+04   -8.89801e+02    5.01173e+02    1.06696e+03
2714
      Potential    Kinetic En.   Total Energy    Temperature Pres. DC (bar)
2715
    1.48300e+04    2.43931e+04    3.92231e+04    3.04605e+02   -1.48828e+02
2716
 Pressure (bar)    dVremain/dl       dVvdw/dl   Constr. rmsd  Constr.2 rmsd
2717
   -1.79126e+02    5.62833e-01    1.35083e+01    3.43935e-06    3.40956e-06
2718

    
2719
           Step           Time         Lambda
2720
          18100       36.20000        1.00000
2721

    
2722
   Energies (kJ/mol)
2723
           Bond          Angle    Proper Dih.  Improper Dih.          LJ-14
2724
    2.88843e+03    1.55760e+04    4.51116e+03    5.79080e+00    3.13488e+03
2725
     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)   Coul. recip.
2726
   -6.64687e+02   -1.14049e+04   -8.90206e+02    5.01552e+02    1.06599e+03
2727
      Potential    Kinetic En.   Total Energy    Temperature Pres. DC (bar)
2728
    1.47240e+04    2.42476e+04    3.89716e+04    3.02788e+02   -1.48964e+02
2729
 Pressure (bar)    dVremain/dl       dVvdw/dl   Constr. rmsd  Constr.2 rmsd
2730
   -4.53500e+02    2.45551e-01    4.13947e+01    3.36701e-06    3.34234e-06
2731

    
2732
           Step           Time         Lambda
2733
          18200       36.40000        1.00000
2734

    
2735
   Energies (kJ/mol)
2736
           Bond          Angle    Proper Dih.  Improper Dih.          LJ-14
2737
    2.53767e+03    1.54406e+04    4.50134e+03    3.75656e+00    3.18175e+03
2738
     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)   Coul. recip.
2739
   -6.68744e+02   -1.13156e+04   -8.90753e+02    6.14286e+02    1.06364e+03
2740
      Potential    Kinetic En.   Total Energy    Temperature Pres. DC (bar)
2741
    1.44680e+04    2.43837e+04    3.88517e+04    3.04487e+02   -1.49147e+02
2742
 Pressure (bar)    dVremain/dl       dVvdw/dl   Constr. rmsd  Constr.2 rmsd
2743
    9.07426e+02    7.81288e-01    5.28940e+01    3.39082e-06    3.40539e-06
2744

    
2745
           Step           Time         Lambda
2746
          18300       36.60000        1.00000
2747

    
2748
   Energies (kJ/mol)
2749
           Bond          Angle    Proper Dih.  Improper Dih.          LJ-14
2750
    2.68774e+03    1.54112e+04    4.42526e+03    2.55454e+00    3.16197e+03
2751
     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)   Coul. recip.
2752
   -6.69874e+02   -1.13962e+04   -8.91385e+02    5.91312e+02    1.06592e+03
2753
      Potential    Kinetic En.   Total Energy    Temperature Pres. DC (bar)
2754
    1.43885e+04    2.44278e+04    3.88162e+04    3.05038e+02   -1.49358e+02
2755
 Pressure (bar)    dVremain/dl       dVvdw/dl   Constr. rmsd  Constr.2 rmsd
2756
    6.10303e+01   -4.14449e-01    3.02613e+01    3.45293e-06    3.46134e-06
2757

    
2758
           Step           Time         Lambda
2759
          18400       36.80000        1.00000
2760

    
2761
   Energies (kJ/mol)
2762
           Bond          Angle    Proper Dih.  Improper Dih.          LJ-14
2763
    2.73770e+03    1.54741e+04    4.45978e+03    4.53404e+00    3.08735e+03
2764
     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)   Coul. recip.
2765
   -6.77795e+02   -1.14445e+04   -8.92083e+02    5.26159e+02    1.06751e+03
2766
      Potential    Kinetic En.   Total Energy    Temperature Pres. DC (bar)
2767
    1.43428e+04    2.42594e+04    3.86022e+04    3.02935e+02   -1.49592e+02
2768
 Pressure (bar)    dVremain/dl       dVvdw/dl   Constr. rmsd  Constr.2 rmsd
2769
   -7.13353e+01   -2.00747e-01    4.24429e+01    3.33860e-06    3.32472e-06
2770

    
2771
           Step           Time         Lambda
2772
          18500       37.00000        1.00000
2773

    
2774
   Energies (kJ/mol)
2775
           Bond          Angle    Proper Dih.  Improper Dih.          LJ-14
2776
    2.85875e+03    1.53631e+04    4.51400e+03    3.11761e+00    3.16726e+03
2777
     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)   Coul. recip.
2778
   -6.62659e+02   -1.14565e+04   -8.92716e+02    4.99475e+02    1.06396e+03
2779
      Potential    Kinetic En.   Total Energy    Temperature Pres. DC (bar)
2780
    1.44577e+04    2.42256e+04    3.86833e+04    3.02513e+02   -1.49805e+02
2781
 Pressure (bar)    dVremain/dl       dVvdw/dl   Constr. rmsd  Constr.2 rmsd
2782
    5.25311e+02   -4.96162e-01    6.44536e+01    3.38214e-06    3.39753e-06
2783

    
2784
           Step           Time         Lambda
2785
          18600       37.20000        1.00000
2786

    
2787
   Energies (kJ/mol)
2788
           Bond          Angle    Proper Dih.  Improper Dih.          LJ-14
2789
    2.69583e+03    1.52938e+04    4.43180e+03    4.51478e+00    3.08687e+03
2790
     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)   Coul. recip.
2791
   -6.71823e+02   -1.13724e+04   -8.93271e+02    5.31540e+02    1.06463e+03
2792
      Potential    Kinetic En.   Total Energy    Temperature Pres. DC (bar)
2793
    1.41715e+04    2.44330e+04    3.86046e+04    3.05103e+02   -1.49991e+02
2794
 Pressure (bar)    dVremain/dl       dVvdw/dl   Constr. rmsd  Constr.2 rmsd
2795
   -1.37734e+02    8.64038e-01    6.04884e+01    3.67821e-06    3.67937e-06
2796

    
2797
           Step           Time         Lambda
2798
          18700       37.40000        1.00000
2799

    
2800
   Energies (kJ/mol)
2801
           Bond          Angle    Proper Dih.  Improper Dih.          LJ-14
2802
    2.77055e+03    1.53123e+04    4.49617e+03    5.73797e+00    3.11649e+03
2803
     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)   Coul. recip.
2804
   -6.50696e+02   -1.14318e+04   -8.93788e+02    5.84451e+02    1.06431e+03
2805
      Potential    Kinetic En.   Total Energy    Temperature Pres. DC (bar)
2806
    1.43737e+04    2.42013e+04    3.85750e+04    3.02209e+02   -1.50165e+02
2807
 Pressure (bar)    dVremain/dl       dVvdw/dl   Constr. rmsd  Constr.2 rmsd
2808
   -3.94227e+02    1.50634e-02    2.02874e+01    3.45435e-06    3.45273e-06
2809

    
2810
           Step           Time         Lambda
2811
          18800       37.60000        1.00000
2812

    
2813
   Energies (kJ/mol)
2814
           Bond          Angle    Proper Dih.  Improper Dih.          LJ-14
2815
    2.70134e+03    1.54302e+04    4.56862e+03    5.15925e+00    3.10974e+03
2816
     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)   Coul. recip.
2817
   -6.49878e+02   -1.15787e+04   -8.94363e+02    5.83821e+02    1.06296e+03
2818
      Potential    Kinetic En.   Total Energy    Temperature Pres. DC (bar)
2819
    1.43389e+04    2.41066e+04    3.84455e+04    3.01027e+02   -1.50358e+02
2820
 Pressure (bar)    dVremain/dl       dVvdw/dl   Constr. rmsd  Constr.2 rmsd
2821
   -3.04892e+01   -5.99267e-01   -1.69426e+01    3.39710e-06    3.40495e-06
2822

    
2823
           Step           Time         Lambda
2824
          18900       37.80000        1.00000
2825

    
2826
   Energies (kJ/mol)
2827
           Bond          Angle    Proper Dih.  Improper Dih.          LJ-14
2828
    2.71517e+03    1.53291e+04    4.50480e+03    4.99334e+00    3.10828e+03
2829
     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)   Coul. recip.
2830
   -6.77458e+02   -1.14977e+04   -8.94917e+02    4.47895e+02    1.06690e+03
2831
      Potential    Kinetic En.   Total Energy    Temperature Pres. DC (bar)
2832
    1.41070e+04    2.40650e+04    3.81720e+04    3.00507e+02   -1.50544e+02
2833
 Pressure (bar)    dVremain/dl       dVvdw/dl   Constr. rmsd  Constr.2 rmsd
2834
   -4.28684e+02    4.10492e-02    6.14473e+01    3.54058e-06    3.53944e-06
2835

    
2836
           Step           Time         Lambda
2837
          19000       38.00000        1.00000
2838

    
2839
   Energies (kJ/mol)
2840
           Bond          Angle    Proper Dih.  Improper Dih.          LJ-14
2841
    2.73105e+03    1.53407e+04    4.50854e+03    3.79236e+00    3.06230e+03
2842
     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)   Coul. recip.
2843
   -6.71153e+02   -1.15917e+04   -8.95534e+02    6.56471e+02    1.06844e+03
2844
      Potential    Kinetic En.   Total Energy    Temperature Pres. DC (bar)
2845
    1.42129e+04    2.41667e+04    3.83796e+04    3.01778e+02   -1.50752e+02
2846
 Pressure (bar)    dVremain/dl       dVvdw/dl   Constr. rmsd  Constr.2 rmsd
2847
   -4.30346e+01    1.12687e-01    1.44971e+01    3.71990e-06    3.72418e-06
2848

    
2849
           Step           Time         Lambda
2850
          19100       38.20000        1.00000
2851

    
2852
   Energies (kJ/mol)
2853
           Bond          Angle    Proper Dih.  Improper Dih.          LJ-14
2854
    2.74797e+03    1.50806e+04    4.51054e+03    5.16989e+00    3.13857e+03
2855
     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)   Coul. recip.
2856
   -6.34780e+02   -1.15087e+04   -8.96156e+02    6.41871e+02    1.06481e+03
2857
      Potential    Kinetic En.   Total Energy    Temperature Pres. DC (bar)
2858
    1.41499e+04    2.41941e+04    3.83440e+04    3.02120e+02   -1.50962e+02
2859
 Pressure (bar)    dVremain/dl       dVvdw/dl   Constr. rmsd  Constr.2 rmsd
2860
   -1.92014e+02   -2.52462e-01    4.67943e+01    3.66060e-06    3.65001e-06
2861

    
2862
           Step           Time         Lambda
2863
          19200       38.40000        1.00000
2864

    
2865
   Energies (kJ/mol)
2866
           Bond          Angle    Proper Dih.  Improper Dih.          LJ-14
2867
    2.66464e+03    1.51514e+04    4.50863e+03    8.17844e+00    3.12322e+03
2868
     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)   Coul. recip.
2869
   -6.94115e+02   -1.15711e+04   -8.96778e+02    6.70415e+02    1.06777e+03
2870
      Potential    Kinetic En.   Total Energy    Temperature Pres. DC (bar)
2871
    1.40322e+04    2.41454e+04    3.81776e+04    3.01512e+02   -1.51171e+02
2872
 Pressure (bar)    dVremain/dl       dVvdw/dl   Constr. rmsd  Constr.2 rmsd
2873
   -1.12763e+02    1.91756e-01    5.76656e+01    3.48704e-06    3.48854e-06
2874

    
2875
           Step           Time         Lambda
2876
          19300       38.60000        1.00000
2877

    
2878
   Energies (kJ/mol)
2879
           Bond          Angle    Proper Dih.  Improper Dih.          LJ-14
2880
    2.54259e+03    1.52902e+04    4.45241e+03    6.76654e+00    3.16451e+03
2881
     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)   Coul. recip.
2882
   -6.74059e+02   -1.15395e+04   -8.97407e+02    5.29026e+02    1.06708e+03
2883
      Potential    Kinetic En.   Total Energy    Temperature Pres. DC (bar)
2884
    1.39416e+04    2.41043e+04    3.80459e+04    3.00998e+02   -1.51383e+02
2885
 Pressure (bar)    dVremain/dl       dVvdw/dl   Constr. rmsd  Constr.2 rmsd
2886
    5.43641e+02   -8.55246e-01    3.53940e+01    3.48977e-06    3.51109e-06
2887

    
2888
           Step           Time         Lambda
2889
          19400       38.80000        1.00000
2890

    
2891
   Energies (kJ/mol)
2892
           Bond          Angle    Proper Dih.  Improper Dih.          LJ-14
2893
    2.77329e+03    1.51885e+04    4.54621e+03    7.18362e+00    3.10914e+03
2894
     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)   Coul. recip.
2895
   -6.86303e+02   -1.15368e+04   -8.98026e+02    4.86839e+02    1.06554e+03
2896
      Potential    Kinetic En.   Total Energy    Temperature Pres. DC (bar)
2897
    1.40555e+04    2.40951e+04    3.81505e+04    3.00883e+02   -1.51592e+02
2898
 Pressure (bar)    dVremain/dl       dVvdw/dl   Constr. rmsd  Constr.2 rmsd
2899
   -4.42225e+02   -1.27414e-01    1.14172e+01    3.41377e-06    3.42849e-06
2900

    
2901
           Step           Time         Lambda
2902
          19500       39.00000        1.00000
2903

    
2904
   Energies (kJ/mol)
2905
           Bond          Angle    Proper Dih.  Improper Dih.          LJ-14
2906
    2.71796e+03    1.54198e+04    4.42244e+03    3.42259e+00    3.08167e+03
2907
     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)   Coul. recip.
2908
   -6.94592e+02   -1.16957e+04   -8.98732e+02    5.87412e+02    1.06749e+03
2909
      Potential    Kinetic En.   Total Energy    Temperature Pres. DC (bar)
2910
    1.40111e+04    2.42204e+04    3.82315e+04    3.02448e+02   -1.51831e+02
2911
 Pressure (bar)    dVremain/dl       dVvdw/dl   Constr. rmsd  Constr.2 rmsd
2912
   -4.18842e+02   -2.69954e-02    4.38723e+01    3.53624e-06    3.54819e-06
2913

    
2914
           Step           Time         Lambda
2915
          19600       39.20000        1.00000
2916

    
2917
   Energies (kJ/mol)
2918
           Bond          Angle    Proper Dih.  Improper Dih.          LJ-14
2919
    2.80943e+03    1.51587e+04    4.51676e+03    1.16607e+01    3.10203e+03
2920
     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)   Coul. recip.
2921
   -6.57020e+02   -1.15523e+04   -8.99512e+02    4.24536e+02    1.06594e+03
2922
      Potential    Kinetic En.   Total Energy    Temperature Pres. DC (bar)
2923
    1.39803e+04    2.41303e+04    3.81106e+04    3.01323e+02   -1.52094e+02
2924
 Pressure (bar)    dVremain/dl       dVvdw/dl   Constr. rmsd  Constr.2 rmsd
2925
   -4.27432e+02   -3.00313e-01    1.84149e+01    3.32786e-06    3.34014e-06
2926

    
2927
           Step           Time         Lambda
2928
          19700       39.40000        1.00000
2929

    
2930
   Energies (kJ/mol)
2931
           Bond          Angle    Proper Dih.  Improper Dih.          LJ-14
2932
    2.86053e+03    1.49762e+04    4.50992e+03    4.55070e+00    3.19206e+03
2933
     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)   Coul. recip.
2934
   -6.79465e+02   -1.16307e+04   -9.00366e+02    4.53192e+02    1.06524e+03
2935
      Potential    Kinetic En.   Total Energy    Temperature Pres. DC (bar)
2936
    1.38512e+04    2.41322e+04    3.79834e+04    3.01346e+02   -1.52383e+02
2937
 Pressure (bar)    dVremain/dl       dVvdw/dl   Constr. rmsd  Constr.2 rmsd
2938
    2.78323e+02   -9.55125e-01   -2.75547e+01    3.54967e-06    3.53977e-06
2939

    
2940
Writing checkpoint, step 19740 at Tue Apr  1 22:22:35 2014
2941

    
2942

    
2943
           Step           Time         Lambda
2944
          19800       39.60000        1.00000
2945

    
2946
   Energies (kJ/mol)
2947
           Bond          Angle    Proper Dih.  Improper Dih.          LJ-14
2948
    2.74897e+03    1.51659e+04    4.50727e+03    8.06016e+00    3.07178e+03
2949
     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)   Coul. recip.
2950
   -6.34592e+02   -1.16043e+04   -9.01188e+02    6.51904e+02    1.06423e+03
2951
      Potential    Kinetic En.   Total Energy    Temperature Pres. DC (bar)
2952
    1.40781e+04    2.39796e+04    3.80577e+04    2.99441e+02   -1.52662e+02
2953
 Pressure (bar)    dVremain/dl       dVvdw/dl   Constr. rmsd  Constr.2 rmsd
2954
    4.87294e+01   -3.65498e-01    5.40714e+01    3.53760e-06    3.51816e-06
2955

    
2956
           Step           Time         Lambda
2957
          19900       39.80000        1.00000
2958

    
2959
   Energies (kJ/mol)
2960
           Bond          Angle    Proper Dih.  Improper Dih.          LJ-14
2961
    2.78519e+03    1.50667e+04    4.40689e+03    1.05282e+01    3.03609e+03
2962
     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)   Coul. recip.
2963
   -6.67758e+02   -1.16120e+04   -9.01980e+02    4.77440e+02    1.06545e+03
2964
      Potential    Kinetic En.   Total Energy    Temperature Pres. DC (bar)
2965
    1.36666e+04    2.41498e+04    3.78165e+04    3.01567e+02   -1.52930e+02
2966
 Pressure (bar)    dVremain/dl       dVvdw/dl   Constr. rmsd  Constr.2 rmsd
2967
   -6.68134e+02   -1.04180e-01    6.16448e+01    3.52410e-06    3.55286e-06
2968

    
2969
           Step           Time         Lambda
2970
          20000       40.00000        1.00000
2971

    
2972
   Energies (kJ/mol)
2973
           Bond          Angle    Proper Dih.  Improper Dih.          LJ-14
2974
    2.69009e+03    1.50444e+04    4.33106e+03    2.78623e+00    3.09523e+03
2975
     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)   Coul. recip.
2976
   -6.49349e+02   -1.16758e+04   -9.02753e+02    5.93257e+02    1.06750e+03
2977
      Potential    Kinetic En.   Total Energy    Temperature Pres. DC (bar)
2978
    1.35964e+04    2.40805e+04    3.76770e+04    3.00701e+02   -1.53192e+02
2979
 Pressure (bar)    dVremain/dl       dVvdw/dl   Constr. rmsd  Constr.2 rmsd
2980
    6.92800e+01    3.12058e-01    4.07390e+01    3.35503e-06    3.35745e-06
2981

    
2982
           Step           Time         Lambda
2983
          20100       40.20000        1.00000
2984

    
2985
   Energies (kJ/mol)
2986
           Bond          Angle    Proper Dih.  Improper Dih.          LJ-14
2987
    2.59097e+03    1.52473e+04    4.51794e+03    4.65988e+00    3.15743e+03
2988
     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)   Coul. recip.
2989
   -6.98795e+02   -1.16735e+04   -9.03504e+02    5.35276e+02    1.06998e+03
2990
      Potential    Kinetic En.   Total Energy    Temperature Pres. DC (bar)
2991
    1.38478e+04    2.39439e+04    3.77917e+04    2.98995e+02   -1.53447e+02
2992
 Pressure (bar)    dVremain/dl       dVvdw/dl   Constr. rmsd  Constr.2 rmsd
2993
    3.70266e+01   -1.16246e+00   -1.19995e+01    3.45741e-06    3.47768e-06
2994

    
2995
           Step           Time         Lambda
2996
          20200       40.40000        1.00000
2997

    
2998
   Energies (kJ/mol)
2999
           Bond          Angle    Proper Dih.  Improper Dih.          LJ-14
3000
    2.52442e+03    1.52224e+04    4.51313e+03    3.78560e+00    3.15289e+03
3001
     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)   Coul. recip.
3002
   -6.41581e+02   -1.17125e+04   -9.04335e+02    6.78051e+02    1.06936e+03
3003
      Potential    Kinetic En.   Total Energy    Temperature Pres. DC (bar)
3004
    1.39056e+04    2.41188e+04    3.80244e+04    3.01180e+02   -1.53730e+02
3005
 Pressure (bar)    dVremain/dl       dVvdw/dl   Constr. rmsd  Constr.2 rmsd
3006
    8.84948e+01   -2.28221e-01    3.31282e+01    3.39369e-06    3.36991e-06
3007

    
3008
           Step           Time         Lambda
3009
          20300       40.60000        1.00000
3010

    
3011
   Energies (kJ/mol)
3012
           Bond          Angle    Proper Dih.  Improper Dih.          LJ-14
3013
    2.63111e+03    1.51818e+04    4.56509e+03    1.39518e+01    3.17217e+03
3014
     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)   Coul. recip.
3015
   -6.43436e+02   -1.16865e+04   -9.05130e+02    5.79898e+02    1.06606e+03
3016
      Potential    Kinetic En.   Total Energy    Temperature Pres. DC (bar)
3017
    1.39751e+04    2.39205e+04    3.78955e+04    2.98703e+02   -1.54000e+02
3018
 Pressure (bar)    dVremain/dl       dVvdw/dl   Constr. rmsd  Constr.2 rmsd
3019
    2.45932e+02   -5.03758e-01    6.44304e+01    3.31546e-06    3.30900e-06
3020

    
3021
           Step           Time         Lambda
3022
          20400       40.80000        1.00000
3023

    
3024
   Energies (kJ/mol)
3025
           Bond          Angle    Proper Dih.  Improper Dih.          LJ-14
3026
    2.65562e+03    1.52675e+04    4.46873e+03    8.77113e+00    3.13675e+03
3027
     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)   Coul. recip.
3028
   -6.54099e+02   -1.15815e+04   -9.05913e+02    3.97345e+02    1.06565e+03
3029
      Potential    Kinetic En.   Total Energy    Temperature Pres. DC (bar)
3030
    1.38588e+04    2.40785e+04    3.79373e+04    3.00676e+02   -1.54267e+02
3031
 Pressure (bar)    dVremain/dl       dVvdw/dl   Constr. rmsd  Constr.2 rmsd
3032
    3.83976e+02   -3.03015e-01    3.97202e+01    3.45921e-06    3.50091e-06
3033

    
3034
           Step           Time         Lambda
3035
          20500       41.00000        1.00000
3036

    
3037
   Energies (kJ/mol)
3038
           Bond          Angle    Proper Dih.  Improper Dih.          LJ-14
3039
    2.81919e+03    1.53477e+04    4.52975e+03    5.47991e+00    3.07878e+03
3040
     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)   Coul. recip.
3041
   -6.63446e+02   -1.16460e+04   -9.06643e+02    5.86224e+02    1.06713e+03
3042
      Potential    Kinetic En.   Total Energy    Temperature Pres. DC (bar)
3043
    1.42181e+04    2.40970e+04    3.83151e+04    3.00906e+02   -1.54515e+02
3044
 Pressure (bar)    dVremain/dl       dVvdw/dl   Constr. rmsd  Constr.2 rmsd
3045
   -2.41211e+02    3.59782e-01    4.24165e+01    3.50194e-06    3.49867e-06
3046

    
3047
           Step           Time         Lambda
3048
          20600       41.20000        1.00000
3049

    
3050
   Energies (kJ/mol)
3051
           Bond          Angle    Proper Dih.  Improper Dih.          LJ-14
3052
    2.71216e+03    1.56108e+04    4.47706e+03    6.19665e+00    3.07982e+03
3053
     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)   Coul. recip.
3054
   -6.40638e+02   -1.16629e+04   -9.07284e+02    4.02096e+02    1.06576e+03
3055
      Potential    Kinetic En.   Total Energy    Temperature Pres. DC (bar)
3056
    1.41430e+04    2.41411e+04    3.82842e+04    3.01458e+02   -1.54734e+02
3057
 Pressure (bar)    dVremain/dl       dVvdw/dl   Constr. rmsd  Constr.2 rmsd
3058
   -1.30688e+02    3.84754e-01    6.59215e+01    3.33879e-06    3.31486e-06
3059

    
3060
           Step           Time         Lambda
3061
          20700       41.40000        1.00000
3062

    
3063
   Energies (kJ/mol)
3064
           Bond          Angle    Proper Dih.  Improper Dih.          LJ-14
3065
    2.71711e+03    1.55690e+04    4.44270e+03    9.94423e+00    3.06011e+03
3066
     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)   Coul. recip.
3067
   -6.42362e+02   -1.16742e+04   -9.07819e+02    5.78097e+02    1.06805e+03
3068
      Potential    Kinetic En.   Total Energy    Temperature Pres. DC (bar)
3069
    1.42206e+04    2.43038e+04    3.85243e+04    3.03489e+02   -1.54917e+02
3070
 Pressure (bar)    dVremain/dl       dVvdw/dl   Constr. rmsd  Constr.2 rmsd
3071
   -2.12915e+02    1.50450e-01    7.07278e+01    3.51486e-06    3.50628e-06
3072

    
3073
           Step           Time         Lambda
3074
          20800       41.60000        1.00000
3075

    
3076
   Energies (kJ/mol)
3077
           Bond          Angle    Proper Dih.  Improper Dih.          LJ-14
3078
    2.69701e+03    1.52091e+04    4.40464e+03    5.51451e+00    3.13615e+03
3079
     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)   Coul. recip.
3080
   -6.86701e+02   -1.16925e+04   -9.08251e+02    5.90029e+02    1.06961e+03
3081
      Potential    Kinetic En.   Total Energy    Temperature Pres. DC (bar)
3082
    1.38246e+04    2.43733e+04    3.81978e+04    3.04357e+02   -1.55064e+02
3083
 Pressure (bar)    dVremain/dl       dVvdw/dl   Constr. rmsd  Constr.2 rmsd
3084
    2.17671e+02    1.04970e-01    4.00774e+01    3.54366e-06    3.53608e-06
3085

    
3086
           Step           Time         Lambda
3087
          20900       41.80000        1.00000
3088

    
3089
   Energies (kJ/mol)
3090
           Bond          Angle    Proper Dih.  Improper Dih.          LJ-14
3091
    2.65222e+03    1.54655e+04    4.43774e+03    6.88666e+00    3.17130e+03
3092
     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)   Coul. recip.
3093
   -6.55842e+02   -1.16380e+04   -9.08653e+02    5.63601e+02    1.06957e+03
3094
      Potential    Kinetic En.   Total Energy    Temperature Pres. DC (bar)
3095
    1.41644e+04    2.40977e+04    3.82621e+04    3.00916e+02   -1.55201e+02
3096
 Pressure (bar)    dVremain/dl       dVvdw/dl   Constr. rmsd  Constr.2 rmsd
3097
    5.17393e+01    1.11800e+00   -2.30249e+01    3.40823e-06    3.41116e-06
3098

    
3099
           Step           Time         Lambda
3100
          21000       42.00000        1.00000
3101

    
3102
   Energies (kJ/mol)
3103
           Bond          Angle    Proper Dih.  Improper Dih.          LJ-14
3104
    2.74461e+03    1.53781e+04    4.42721e+03    6.10069e+00    3.10385e+03
3105
     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)   Coul. recip.
3106
   -6.73060e+02   -1.16870e+04   -9.09060e+02    4.49088e+02    1.06906e+03
3107
      Potential    Kinetic En.   Total Energy    Temperature Pres. DC (bar)
3108
    1.39089e+04    2.42541e+04    3.81630e+04    3.02869e+02   -1.55340e+02
3109
 Pressure (bar)    dVremain/dl       dVvdw/dl   Constr. rmsd  Constr.2 rmsd
3110
   -6.39352e+02    1.05049e+00    5.25593e+01    3.52305e-06    3.52940e-06
3111

    
3112
           Step           Time         Lambda
3113
          21100       42.20000        1.00000
3114

    
3115
   Energies (kJ/mol)
3116
           Bond          Angle    Proper Dih.  Improper Dih.          LJ-14
3117
    2.63219e+03    1.55499e+04    4.50835e+03    4.85229e+00    3.07105e+03
3118
     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)   Coul. recip.
3119
   -6.37683e+02   -1.17310e+04   -9.09474e+02    5.15813e+02    1.06274e+03
3120
      Potential    Kinetic En.   Total Energy    Temperature Pres. DC (bar)
3121
    1.40667e+04    2.39459e+04    3.80126e+04    2.99020e+02   -1.55482e+02
3122
 Pressure (bar)    dVremain/dl       dVvdw/dl   Constr. rmsd  Constr.2 rmsd
3123
   -1.32384e+00   -3.57432e-01    5.91466e+01    3.45076e-06    3.42557e-06
3124

    
3125
           Step           Time         Lambda
3126
          21200       42.40000        1.00000
3127

    
3128
   Energies (kJ/mol)
3129
           Bond          Angle    Proper Dih.  Improper Dih.          LJ-14
3130
    2.66992e+03    1.53982e+04    4.49628e+03    3.99817e+00    3.14640e+03
3131
     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)   Coul. recip.
3132
   -6.73739e+02   -1.17349e+04   -9.09797e+02    6.66659e+02    1.06995e+03
3133
      Potential    Kinetic En.   Total Energy    Temperature Pres. DC (bar)
3134
    1.41330e+04    2.40566e+04    3.81897e+04    3.00403e+02   -1.55592e+02
3135
 Pressure (bar)    dVremain/dl       dVvdw/dl   Constr. rmsd  Constr.2 rmsd
3136
    2.00988e+02   -2.46880e-01    6.28113e+01    3.47516e-06    3.48937e-06
3137

    
3138
           Step           Time         Lambda
3139
          21300       42.60000        1.00000
3140

    
3141
   Energies (kJ/mol)
3142
           Bond          Angle    Proper Dih.  Improper Dih.          LJ-14
3143
    2.65349e+03    1.52002e+04    4.48070e+03    5.62269e+00    3.08107e+03
3144
     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)   Coul. recip.
3145
   -6.84442e+02   -1.17360e+04   -9.10092e+02    5.92586e+02    1.07246e+03
3146
      Potential    Kinetic En.   Total Energy    Temperature Pres. DC (bar)
3147
    1.37557e+04    2.42022e+04    3.79579e+04    3.02221e+02   -1.55693e+02
3148
 Pressure (bar)    dVremain/dl       dVvdw/dl   Constr. rmsd  Constr.2 rmsd
3149
   -1.38154e+02   -1.22174e+00    4.82924e+01    3.37254e-06    3.37042e-06
3150

    
3151
           Step           Time         Lambda
3152
          21400       42.80000        1.00000
3153

    
3154
   Energies (kJ/mol)
3155
           Bond          Angle    Proper Dih.  Improper Dih.          LJ-14
3156
    2.67906e+03    1.50736e+04    4.44182e+03    2.71058e+00    3.10570e+03
3157
     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)   Coul. recip.
3158
   -6.83616e+02   -1.17354e+04   -9.10244e+02    5.10614e+02    1.06699e+03
3159
      Potential    Kinetic En.   Total Energy    Temperature Pres. DC (bar)
3160
    1.35512e+04    2.42921e+04    3.78433e+04    3.03343e+02   -1.55745e+02
3161
 Pressure (bar)    dVremain/dl       dVvdw/dl   Constr. rmsd  Constr.2 rmsd
3162
    3.66911e+01   -1.37461e+00    4.27455e+01    3.84033e-06    3.85100e-06
3163

    
3164
           Step           Time         Lambda
3165
          21500       43.00000        1.00000
3166

    
3167
   Energies (kJ/mol)
3168
           Bond          Angle    Proper Dih.  Improper Dih.          LJ-14
3169
    2.70094e+03    1.49153e+04    4.35948e+03    2.51789e+00    3.09343e+03
3170
     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)   Coul. recip.
3171
   -6.58669e+02   -1.17127e+04   -9.10315e+02    5.13401e+02    1.06714e+03
3172
      Potential    Kinetic En.   Total Energy    Temperature Pres. DC (bar)
3173
    1.33705e+04    2.44100e+04    3.77806e+04    3.04816e+02   -1.55770e+02
3174
 Pressure (bar)    dVremain/dl       dVvdw/dl   Constr. rmsd  Constr.2 rmsd
3175
    1.99437e+02   -7.31650e-01    5.78066e+01    3.47645e-06    3.46924e-06
3176

    
3177
           Step           Time         Lambda
3178
          21600       43.20000        1.00000
3179

    
3180
   Energies (kJ/mol)
3181
           Bond          Angle    Proper Dih.  Improper Dih.          LJ-14
3182
    2.70886e+03    1.47048e+04    4.54339e+03    5.15192e+00    3.17747e+03
3183
     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)   Coul. recip.
3184
   -6.52032e+02   -1.17749e+04   -9.10325e+02    6.41629e+02    1.06617e+03
3185
      Potential    Kinetic En.   Total Energy    Temperature Pres. DC (bar)
3186
    1.35102e+04    2.40680e+04    3.75782e+04    3.00545e+02   -1.55773e+02
3187
 Pressure (bar)    dVremain/dl       dVvdw/dl   Constr. rmsd  Constr.2 rmsd
3188
    8.00859e+02   -1.30242e+00    2.48910e+01    3.57563e-06    3.55031e-06
3189

    
3190
           Step           Time         Lambda
3191
          21700       43.40000        1.00000
3192

    
3193
   Energies (kJ/mol)
3194
           Bond          Angle    Proper Dih.  Improper Dih.          LJ-14
3195
    2.60407e+03    1.51973e+04    4.41561e+03    7.53075e+00    3.04849e+03
3196
     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)   Coul. recip.
3197
   -6.51424e+02   -1.17555e+04   -9.10212e+02    6.04655e+02    1.06586e+03
3198
      Potential    Kinetic En.   Total Energy    Temperature Pres. DC (bar)
3199
    1.36264e+04    2.40474e+04    3.76737e+04    3.00287e+02   -1.55734e+02
3200
 Pressure (bar)    dVremain/dl       dVvdw/dl   Constr. rmsd  Constr.2 rmsd
3201
   -3.11159e+02    1.15363e+00    5.43426e+01    3.49063e-06    3.47976e-06
3202

    
3203
           Step           Time         Lambda
3204
          21800       43.60000        1.00000
3205

    
3206
   Energies (kJ/mol)
3207
           Bond          Angle    Proper Dih.  Improper Dih.          LJ-14
3208
    2.61949e+03    1.51120e+04    4.44474e+03    6.52473e+00    3.13139e+03
3209
     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)   Coul. recip.
3210
   -6.60105e+02   -1.17511e+04   -9.10032e+02    5.09617e+02    1.06890e+03
3211
      Potential    Kinetic En.   Total Energy    Temperature Pres. DC (bar)
3212
    1.35714e+04    2.38898e+04    3.74612e+04    2.98319e+02   -1.55673e+02
3213
 Pressure (bar)    dVremain/dl       dVvdw/dl   Constr. rmsd  Constr.2 rmsd
3214
    3.94136e+02    3.57505e-01    4.97234e+01    3.33689e-06    3.32844e-06
3215

    
3216
           Step           Time         Lambda
3217
          21900       43.80000        1.00000
3218

    
3219
   Energies (kJ/mol)
3220
           Bond          Angle    Proper Dih.  Improper Dih.          LJ-14
3221
    2.59864e+03    1.49265e+04    4.49827e+03    5.93695e+00    3.13326e+03
3222
     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)   Coul. recip.
3223
   -6.89141e+02   -1.18020e+04   -9.09763e+02    5.45243e+02    1.07003e+03
3224
      Potential    Kinetic En.   Total Energy    Temperature Pres. DC (bar)
3225
    1.33769e+04    2.38830e+04    3.72599e+04    2.98235e+02   -1.55581e+02
3226
 Pressure (bar)    dVremain/dl       dVvdw/dl   Constr. rmsd  Constr.2 rmsd
3227
   -8.40270e+01   -1.79198e-01    5.72060e+01    3.34433e-06    3.37471e-06
3228

    
3229
           Step           Time         Lambda
3230
          22000       44.00000        1.00000
3231

    
3232
   Energies (kJ/mol)
3233
           Bond          Angle    Proper Dih.  Improper Dih.          LJ-14
3234
    2.80737e+03    1.49780e+04    4.40463e+03    4.96928e+00    3.05313e+03
3235
     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)   Coul. recip.
3236
   -6.30427e+02   -1.17976e+04   -9.09567e+02    5.10768e+02    1.06804e+03
3237
      Potential    Kinetic En.   Total Energy    Temperature Pres. DC (bar)
3238
    1.34894e+04    2.36237e+04    3.71131e+04    2.94997e+02   -1.55514e+02
3239
 Pressure (bar)    dVremain/dl       dVvdw/dl   Constr. rmsd  Constr.2 rmsd
3240
   -5.39831e+02   -4.07144e-01    5.24924e+01    3.52893e-06    3.52255e-06
3241

    
3242
           Step           Time         Lambda
3243
          22100       44.20000        1.00000
3244

    
3245
   Energies (kJ/mol)
3246
           Bond          Angle    Proper Dih.  Improper Dih.          LJ-14
3247
    2.62937e+03    1.47777e+04    4.40449e+03    7.51997e+00    3.13129e+03
3248
     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)   Coul. recip.
3249
   -6.70455e+02   -1.17228e+04   -9.09425e+02    6.77113e+02    1.07376e+03
3250
      Potential    Kinetic En.   Total Energy    Temperature Pres. DC (bar)
3251
    1.33985e+04    2.40223e+04    3.74208e+04    2.99974e+02   -1.55465e+02
3252
 Pressure (bar)    dVremain/dl       dVvdw/dl   Constr. rmsd  Constr.2 rmsd
3253
    9.99713e+01    1.48410e-01    3.96977e+01    3.50900e-06    3.51072e-06
3254

    
3255
           Step           Time         Lambda
3256
          22200       44.40000        1.00000
3257

    
3258
   Energies (kJ/mol)
3259
           Bond          Angle    Proper Dih.  Improper Dih.          LJ-14
3260
    2.55356e+03    1.48047e+04    4.34484e+03    6.28235e+00    3.06967e+03
3261
     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)   Coul. recip.
3262
   -6.62369e+02   -1.17644e+04   -9.09320e+02    5.97806e+02    1.07229e+03
3263
      Potential    Kinetic En.   Total Energy    Temperature Pres. DC (bar)
3264
    1.31130e+04    2.43110e+04    3.74240e+04    3.03579e+02   -1.55429e+02
3265
 Pressure (bar)    dVremain/dl       dVvdw/dl   Constr. rmsd  Constr.2 rmsd
3266
    2.67781e+02   -2.88414e-01    5.71384e+01    3.62049e-06    3.59691e-06
3267

    
3268
           Step           Time         Lambda
3269
          22300       44.60000        1.00000
3270

    
3271
   Energies (kJ/mol)
3272
           Bond          Angle    Proper Dih.  Improper Dih.          LJ-14
3273
    2.79466e+03    1.47964e+04    4.38269e+03    5.08429e+00    3.05538e+03
3274
     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)   Coul. recip.
3275
   -6.90627e+02   -1.17863e+04   -9.09117e+02    5.16862e+02    1.07186e+03
3276
      Potential    Kinetic En.   Total Energy    Temperature Pres. DC (bar)
3277
    1.32368e+04    2.39537e+04    3.71906e+04    2.99118e+02   -1.55360e+02
3278
 Pressure (bar)    dVremain/dl       dVvdw/dl   Constr. rmsd  Constr.2 rmsd
3279
   -6.48571e+02   -4.14232e-01    3.89461e+01    3.43768e-06    3.44526e-06
3280

    
3281
           Step           Time         Lambda
3282
          22400       44.80000        1.00000
3283

    
3284
   Energies (kJ/mol)
3285
           Bond          Angle    Proper Dih.  Improper Dih.          LJ-14
3286
    2.67450e+03    1.47647e+04    4.32912e+03    3.42372e+00    3.08160e+03
3287
     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)   Coul. recip.
3288
   -6.83311e+02   -1.18626e+04   -9.08944e+02    6.54617e+02    1.07223e+03
3289
      Potential    Kinetic En.   Total Energy    Temperature Pres. DC (bar)
3290
    1.31254e+04    2.41630e+04    3.72884e+04    3.01731e+02   -1.55301e+02
3291
 Pressure (bar)    dVremain/dl       dVvdw/dl   Constr. rmsd  Constr.2 rmsd
3292
   -3.87362e+01   -2.42202e-01    4.76420e+01    3.56163e-06    3.54176e-06
3293

    
3294
           Step           Time         Lambda
3295
          22500       45.00000        1.00000
3296

    
3297
   Energies (kJ/mol)
3298
           Bond          Angle    Proper Dih.  Improper Dih.          LJ-14
3299
    2.69817e+03    1.51958e+04    4.37883e+03    5.92200e+00    3.09315e+03
3300
     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)   Coul. recip.
3301
   -6.90812e+02   -1.18959e+04   -9.08761e+02    5.15189e+02    1.07348e+03
3302
      Potential    Kinetic En.   Total Energy    Temperature Pres. DC (bar)
3303
    1.34650e+04    2.39466e+04    3.74116e+04    2.99029e+02   -1.55238e+02
3304
 Pressure (bar)    dVremain/dl       dVvdw/dl   Constr. rmsd  Constr.2 rmsd
3305
   -2.29856e+02   -7.13612e-01    5.43093e+01    3.40355e-06    3.34977e-06
3306

    
3307
           Step           Time         Lambda
3308
          22600       45.20000        1.00000
3309

    
3310
   Energies (kJ/mol)
3311
           Bond          Angle    Proper Dih.  Improper Dih.          LJ-14
3312
    2.63600e+03    1.52476e+04    4.44756e+03    1.27275e+01    3.04177e+03
3313
     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)   Coul. recip.
3314
   -6.98260e+02   -1.17406e+04   -9.08616e+02    5.24251e+02    1.07632e+03
3315
      Potential    Kinetic En.   Total Energy    Temperature Pres. DC (bar)
3316
    1.36388e+04    2.37139e+04    3.73527e+04    2.96123e+02   -1.55189e+02
3317
 Pressure (bar)    dVremain/dl       dVvdw/dl   Constr. rmsd  Constr.2 rmsd
3318
   -6.72007e+02   -5.32065e-01    5.87007e+01    3.46275e-06    3.47229e-06
3319

    
3320
           Step           Time         Lambda
3321
          22700       45.40000        1.00000
3322

    
3323
   Energies (kJ/mol)
3324
           Bond          Angle    Proper Dih.  Improper Dih.          LJ-14
3325
    2.53540e+03    1.51195e+04    4.30077e+03    8.87360e+00    3.07428e+03
3326
     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)   Coul. recip.
3327
   -7.10577e+02   -1.18050e+04   -9.08505e+02    4.34696e+02    1.07128e+03
3328
      Potential    Kinetic En.   Total Energy    Temperature Pres. DC (bar)
3329
    1.31207e+04    2.41718e+04    3.72925e+04    3.01840e+02   -1.55151e+02
3330
 Pressure (bar)    dVremain/dl       dVvdw/dl   Constr. rmsd  Constr.2 rmsd
3331
   -2.11602e+02   -5.29398e-01    3.40416e+01    3.43975e-06    3.44193e-06
3332

    
3333
           Step           Time         Lambda
3334
          22800       45.60000        1.00000
3335

    
3336
   Energies (kJ/mol)
3337
           Bond          Angle    Proper Dih.  Improper Dih.          LJ-14
3338
    2.53529e+03    1.52680e+04    4.44309e+03    8.31271e+00    3.14113e+03
3339
     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)   Coul. recip.
3340
   -6.96589e+02   -1.16457e+04   -9.08434e+02    4.80175e+02    1.07362e+03
3341
      Potential    Kinetic En.   Total Energy    Temperature Pres. DC (bar)
3342
    1.36988e+04    2.37046e+04    3.74034e+04    2.96007e+02   -1.55126e+02
3343
 Pressure (bar)    dVremain/dl       dVvdw/dl   Constr. rmsd  Constr.2 rmsd
3344
    2.58732e+02   -1.75084e-01    4.72235e+01    3.35395e-06    3.33755e-06
3345

    
3346
           Step           Time         Lambda
3347
          22900       45.80000        1.00000
3348

    
3349
   Energies (kJ/mol)
3350
           Bond          Angle    Proper Dih.  Improper Dih.          LJ-14
3351
    2.59772e+03    1.51335e+04    4.44909e+03    6.99826e+00    3.07478e+03
3352
     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)   Coul. recip.
3353
   -7.21062e+02   -1.17426e+04   -9.08445e+02    5.95763e+02    1.07543e+03
3354
      Potential    Kinetic En.   Total Energy    Temperature Pres. DC (bar)
3355
    1.35611e+04    2.40809e+04    3.76420e+04    3.00706e+02   -1.55130e+02
3356
 Pressure (bar)    dVremain/dl       dVvdw/dl   Constr. rmsd  Constr.2 rmsd
3357
   -7.59396e+02   -5.27000e-01    5.96367e+01    3.45213e-06    3.43726e-06
3358

    
3359
           Step           Time         Lambda
3360
          23000       46.00000        1.00000
3361

    
3362
   Energies (kJ/mol)
3363
           Bond          Angle    Proper Dih.  Improper Dih.          LJ-14
3364
    2.51535e+03    1.50559e+04    4.56051e+03    4.67422e+00    3.13801e+03
3365
     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)   Coul. recip.
3366
   -6.91847e+02   -1.16889e+04   -9.08523e+02    5.29952e+02    1.07091e+03
3367
      Potential    Kinetic En.   Total Energy    Temperature Pres. DC (bar)
3368
    1.35860e+04    2.39654e+04    3.75514e+04    2.99263e+02   -1.55157e+02
3369
 Pressure (bar)    dVremain/dl       dVvdw/dl   Constr. rmsd  Constr.2 rmsd
3370
    6.36806e+02   -3.64003e-01    5.70432e+01    3.40883e-06    3.41556e-06
3371

    
3372
           Step           Time         Lambda
3373
          23100       46.20000        1.00000
3374

    
3375
   Energies (kJ/mol)
3376
           Bond          Angle    Proper Dih.  Improper Dih.          LJ-14
3377
    2.69671e+03    1.50551e+04    4.53086e+03    4.38245e+00    3.10927e+03
3378
     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)   Coul. recip.
3379
   -7.09105e+02   -1.17481e+04   -9.08625e+02    4.71873e+02    1.07287e+03
3380
      Potential    Kinetic En.   Total Energy    Temperature Pres. DC (bar)
3381
    1.35752e+04    2.39496e+04    3.75247e+04    2.99066e+02   -1.55192e+02
3382
 Pressure (bar)    dVremain/dl       dVvdw/dl   Constr. rmsd  Constr.2 rmsd
3383
   -1.06476e+02   -1.44454e+00    2.42002e+01    3.52694e-06    3.49650e-06
3384

    
3385
           Step           Time         Lambda
3386
          23200       46.40000        1.00000
3387

    
3388
   Energies (kJ/mol)
3389
           Bond          Angle    Proper Dih.  Improper Dih.          LJ-14
3390
    2.68279e+03    1.53748e+04    4.51802e+03    5.52173e+00    3.13515e+03
3391
     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)   Coul. recip.
3392
   -7.33288e+02   -1.17906e+04   -9.08740e+02    6.00962e+02    1.07254e+03
3393
      Potential    Kinetic En.   Total Energy    Temperature Pres. DC (bar)
3394
    1.39571e+04    2.36950e+04    3.76521e+04    2.95887e+02   -1.55231e+02
3395
 Pressure (bar)    dVremain/dl       dVvdw/dl   Constr. rmsd  Constr.2 rmsd
3396
    1.07435e+02   -2.74788e-01    5.30494e+01    3.35978e-06    3.34241e-06
3397

    
3398
           Step           Time         Lambda
3399
          23300       46.60000        1.00000
3400

    
3401
   Energies (kJ/mol)
3402
           Bond          Angle    Proper Dih.  Improper Dih.          LJ-14
3403
    2.70755e+03    1.51505e+04    4.43866e+03    5.63818e+00    3.10629e+03
3404
     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)   Coul. recip.
3405
   -6.61928e+02   -1.17715e+04   -9.08938e+02    3.94674e+02    1.06738e+03
3406
      Potential    Kinetic En.   Total Energy    Temperature Pres. DC (bar)
3407
    1.35283e+04    2.39781e+04    3.75064e+04    2.99422e+02   -1.55299e+02
3408
 Pressure (bar)    dVremain/dl       dVvdw/dl   Constr. rmsd  Constr.2 rmsd
3409
    2.10318e+02    3.40258e-01    5.85064e+01    3.47204e-06    3.45501e-06
3410

    
3411
           Step           Time         Lambda
3412
          23400       46.80000        1.00000
3413

    
3414
   Energies (kJ/mol)
3415
           Bond          Angle    Proper Dih.  Improper Dih.          LJ-14
3416
    2.70106e+03    1.50065e+04    4.56468e+03    1.10636e+01    3.09472e+03
3417
     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)   Coul. recip.
3418
   -6.53474e+02   -1.18623e+04   -9.09128e+02    4.02564e+02    1.06742e+03
3419
      Potential    Kinetic En.   Total Energy    Temperature Pres. DC (bar)
3420
    1.34231e+04    2.41375e+04    3.75606e+04    3.01413e+02   -1.55363e+02
3421
 Pressure (bar)    dVremain/dl       dVvdw/dl   Constr. rmsd  Constr.2 rmsd
3422
   -9.81246e+02   -7.32630e-01    5.59675e+01    3.51491e-06    3.51346e-06
3423

    
3424
           Step           Time         Lambda
3425
          23500       47.00000        1.00000
3426

    
3427
   Energies (kJ/mol)
3428
           Bond          Angle    Proper Dih.  Improper Dih.          LJ-14
3429
    2.66540e+03    1.53338e+04    4.43412e+03    4.23629e+00    3.14126e+03
3430
     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)   Coul. recip.
3431
   -6.50793e+02   -1.17570e+04   -9.09373e+02    5.56739e+02    1.06822e+03
3432
      Potential    Kinetic En.   Total Energy    Temperature Pres. DC (bar)
3433
    1.38866e+04    2.43087e+04    3.81953e+04    3.03550e+02   -1.55447e+02
3434
 Pressure (bar)    dVremain/dl       dVvdw/dl   Constr. rmsd  Constr.2 rmsd
3435
   -2.78081e+02    6.14178e-01    3.99513e+01    3.54449e-06    3.52165e-06
3436

    
3437
           Step           Time         Lambda
3438
          23600       47.20000        1.00000
3439

    
3440
   Energies (kJ/mol)
3441
           Bond          Angle    Proper Dih.  Improper Dih.          LJ-14
3442
    2.65837e+03    1.53882e+04    4.60571e+03    4.85919e+00    3.19712e+03
3443
     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)   Coul. recip.
3444
   -6.60333e+02   -1.17453e+04   -9.09578e+02    6.59175e+02    1.07062e+03
3445
      Potential    Kinetic En.   Total Energy    Temperature Pres. DC (bar)
3446
    1.42689e+04    2.40029e+04    3.82718e+04    2.99732e+02   -1.55517e+02
3447
 Pressure (bar)    dVremain/dl       dVvdw/dl   Constr. rmsd  Constr.2 rmsd
3448
    4.26498e+02   -4.64304e-01    5.30604e+01    3.44116e-06    3.46332e-06
3449

    
3450
           Step           Time         Lambda
3451
          23700       47.40000        1.00000
3452

    
3453
   Energies (kJ/mol)
3454
           Bond          Angle    Proper Dih.  Improper Dih.          LJ-14
3455
    2.68126e+03    1.53585e+04    4.54021e+03    2.36433e+00    3.05537e+03
3456
     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)   Coul. recip.
3457
   -6.64334e+02   -1.17633e+04   -9.09678e+02    6.07677e+02    1.06828e+03
3458
      Potential    Kinetic En.   Total Energy    Temperature Pres. DC (bar)
3459
    1.39763e+04    2.43971e+04    3.83734e+04    3.04654e+02   -1.55552e+02
3460
 Pressure (bar)    dVremain/dl       dVvdw/dl   Constr. rmsd  Constr.2 rmsd
3461
   -2.35293e+02    5.86098e-01    1.81357e+01    3.39104e-06    3.38192e-06
3462

    
3463
           Step           Time         Lambda
3464
          23800       47.60000        1.00000
3465

    
3466
   Energies (kJ/mol)
3467
           Bond          Angle    Proper Dih.  Improper Dih.          LJ-14
3468
    2.57208e+03    1.51784e+04    4.64191e+03    5.86357e+00    3.07009e+03
3469
     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)   Coul. recip.
3470
   -6.96794e+02   -1.19422e+04   -9.09776e+02    5.19514e+02    1.06965e+03
3471
      Potential    Kinetic En.   Total Energy    Temperature Pres. DC (bar)
3472
    1.35087e+04    2.46511e+04    3.81598e+04    3.07826e+02   -1.55585e+02
3473
 Pressure (bar)    dVremain/dl       dVvdw/dl   Constr. rmsd  Constr.2 rmsd
3474
   -1.44378e+02   -3.75670e-01    5.22438e+01    3.47885e-06    3.52914e-06
3475

    
3476
           Step           Time         Lambda
3477
          23900       47.80000        1.00000
3478

    
3479
   Energies (kJ/mol)
3480
           Bond          Angle    Proper Dih.  Improper Dih.          LJ-14
3481
    2.68414e+03    1.55171e+04    4.54449e+03    5.07162e+00    3.21106e+03
3482
     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)   Coul. recip.
3483
   -6.41269e+02   -1.18595e+04   -9.09826e+02    5.09282e+02    1.06615e+03
3484
      Potential    Kinetic En.   Total Energy    Temperature Pres. DC (bar)
3485
    1.41267e+04    2.40501e+04    3.81768e+04    3.00321e+02   -1.55602e+02
3486
 Pressure (bar)    dVremain/dl       dVvdw/dl   Constr. rmsd  Constr.2 rmsd
3487
    3.13346e+02   -1.26722e+00    2.94709e+01    3.32063e-06    3.33003e-06
3488

    
3489
           Step           Time         Lambda
3490
          24000       48.00000        1.00000
3491

    
3492
   Energies (kJ/mol)
3493
           Bond          Angle    Proper Dih.  Improper Dih.          LJ-14
3494
    2.54166e+03    1.54963e+04    4.51865e+03    6.38542e+00    3.20975e+03
3495
     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)   Coul. recip.
3496
   -6.65773e+02   -1.16638e+04   -9.09823e+02    6.67121e+02    1.06981e+03
3497
      Potential    Kinetic En.   Total Energy    Temperature Pres. DC (bar)
3498
    1.42702e+04    2.41856e+04    3.84559e+04    3.02014e+02   -1.55601e+02
3499
 Pressure (bar)    dVremain/dl       dVvdw/dl   Constr. rmsd  Constr.2 rmsd
3500
    8.39364e+02   -6.44053e-01    4.99258e+01    3.31953e-06    3.33593e-06
3501

    
3502
           Step           Time         Lambda
3503
          24100       48.20000        1.00000
3504

    
3505
   Energies (kJ/mol)
3506
           Bond          Angle    Proper Dih.  Improper Dih.          LJ-14
3507
    2.79736e+03    1.55691e+04    4.59209e+03    4.72700e+00    3.15098e+03
3508
     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)   Coul. recip.
3509
   -6.75744e+02   -1.16906e+04   -9.09793e+02    5.15603e+02    1.06853e+03
3510
      Potential    Kinetic En.   Total Energy    Temperature Pres. DC (bar)
3511
    1.44222e+04    2.40943e+04    3.85165e+04    3.00873e+02   -1.55591e+02
3512
 Pressure (bar)    dVremain/dl       dVvdw/dl   Constr. rmsd  Constr.2 rmsd
3513
    1.48227e+02   -1.63973e-01    3.13220e+01    3.47079e-06    3.48980e-06
3514

    
3515
           Step           Time         Lambda
3516
          24200       48.40000        1.00000
3517

    
3518
   Energies (kJ/mol)
3519
           Bond          Angle    Proper Dih.  Improper Dih.          LJ-14
3520
    2.69362e+03    1.53296e+04    4.55634e+03    8.18801e+00    3.09566e+03
3521
     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)   Coul. recip.
3522
   -6.53511e+02   -1.16539e+04   -9.09688e+02    5.84697e+02    1.06893e+03
3523
      Potential    Kinetic En.   Total Energy    Temperature Pres. DC (bar)
3524
    1.41200e+04    2.42326e+04    3.83526e+04    3.02600e+02   -1.55555e+02
3525
 Pressure (bar)    dVremain/dl       dVvdw/dl   Constr. rmsd  Constr.2 rmsd
3526
   -5.09802e+02    2.91786e-01    3.85546e+01    3.36429e-06    3.36570e-06
3527

    
3528
           Step           Time         Lambda
3529
          24300       48.60000        1.00000
3530

    
3531
   Energies (kJ/mol)
3532
           Bond          Angle    Proper Dih.  Improper Dih.          LJ-14
3533
    2.60466e+03    1.54892e+04    4.59306e+03    9.99714e+00    3.16683e+03
3534
     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)   Coul. recip.
3535
   -6.87384e+02   -1.16474e+04   -9.09553e+02    5.94773e+02    1.07363e+03
3536
      Potential    Kinetic En.   Total Energy    Temperature Pres. DC (bar)
3537
    1.42879e+04    2.42743e+04    3.85622e+04    3.03121e+02   -1.55509e+02
3538
 Pressure (bar)    dVremain/dl       dVvdw/dl   Constr. rmsd  Constr.2 rmsd
3539
    5.37168e+02   -5.68184e-02    6.76053e+01    3.48695e-06    3.49343e-06
3540

    
3541
           Step           Time         Lambda
3542
          24400       48.80000        1.00000
3543

    
3544
   Energies (kJ/mol)
3545
           Bond          Angle    Proper Dih.  Improper Dih.          LJ-14
3546
    2.61246e+03    1.54154e+04    4.52508e+03    9.47987e+00    3.15395e+03
3547
     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)   Coul. recip.
3548
   -6.88715e+02   -1.17852e+04   -9.09316e+02    5.23462e+02    1.07079e+03
3549
      Potential    Kinetic En.   Total Energy    Temperature Pres. DC (bar)
3550
    1.39274e+04    2.44273e+04    3.83547e+04    3.05031e+02   -1.55428e+02
3551
 Pressure (bar)    dVremain/dl       dVvdw/dl   Constr. rmsd  Constr.2 rmsd
3552
   -1.37708e+02   -2.04766e-01    4.69839e+01    3.58707e-06    3.65721e-06
3553

    
3554
           Step           Time         Lambda
3555
          24500       49.00000        1.00000
3556

    
3557
   Energies (kJ/mol)
3558
           Bond          Angle    Proper Dih.  Improper Dih.          LJ-14
3559
    2.49114e+03    1.56016e+04    4.55761e+03    1.27968e+01    3.12593e+03
3560
     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)   Coul. recip.
3561
   -7.07769e+02   -1.16795e+04   -9.09011e+02    6.34449e+02    1.07129e+03
3562
      Potential    Kinetic En.   Total Energy    Temperature Pres. DC (bar)
3563
    1.41986e+04    2.43216e+04    3.85202e+04    3.03712e+02   -1.55324e+02
3564
 Pressure (bar)    dVremain/dl       dVvdw/dl   Constr. rmsd  Constr.2 rmsd
3565
    6.34820e+02    1.84901e-01    6.67869e+01    3.51725e-06    3.49801e-06
3566

    
3567
           Step           Time         Lambda
3568
          24600       49.20000        1.00000
3569

    
3570
   Energies (kJ/mol)
3571
           Bond          Angle    Proper Dih.  Improper Dih.          LJ-14
3572
    2.70612e+03    1.52898e+04    4.46637e+03    5.54249e+00    3.14528e+03
3573
     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)   Coul. recip.
3574
   -6.58069e+02   -1.17685e+04   -9.08435e+02    4.84192e+02    1.06909e+03
3575
      Potential    Kinetic En.   Total Energy    Temperature Pres. DC (bar)
3576
    1.38314e+04    2.44361e+04    3.82675e+04    3.05141e+02   -1.55127e+02
3577
 Pressure (bar)    dVremain/dl       dVvdw/dl   Constr. rmsd  Constr.2 rmsd
3578
    3.99295e+02    5.69939e-01    3.00964e+01    3.56834e-06    3.56277e-06
3579

    
3580
           Step           Time         Lambda
3581
          24700       49.40000        1.00000
3582

    
3583
   Energies (kJ/mol)
3584
           Bond          Angle    Proper Dih.  Improper Dih.          LJ-14
3585
    2.79486e+03    1.52642e+04    4.57848e+03    3.23351e+00    3.16354e+03
3586
     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)   Coul. recip.
3587
   -7.06298e+02   -1.17682e+04   -9.07763e+02    4.75648e+02    1.06887e+03
3588
      Potential    Kinetic En.   Total Energy    Temperature Pres. DC (bar)
3589
    1.39666e+04    2.42409e+04    3.82074e+04    3.02704e+02   -1.54897e+02
3590
 Pressure (bar)    dVremain/dl       dVvdw/dl   Constr. rmsd  Constr.2 rmsd
3591
    1.15627e+00   -1.38778e-01    4.32447e+01    3.55471e-06    3.55723e-06
3592

    
3593
           Step           Time         Lambda
3594
          24800       49.60000        1.00000
3595

    
3596
   Energies (kJ/mol)
3597
           Bond          Angle    Proper Dih.  Improper Dih.          LJ-14
3598
    2.68396e+03    1.54283e+04    4.58214e+03    8.69523e+00    3.12447e+03
3599
     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)   Coul. recip.
3600
   -6.85854e+02   -1.17126e+04   -9.07052e+02    6.17279e+02    1.07180e+03
3601
      Potential    Kinetic En.   Total Energy    Temperature Pres. DC (bar)
3602
    1.42111e+04    2.40465e+04    3.82576e+04    3.00276e+02   -1.54655e+02
3603
 Pressure (bar)    dVremain/dl       dVvdw/dl   Constr. rmsd  Constr.2 rmsd
3604
   -6.21083e+01    1.08922e-01    5.30510e+01    3.36642e-06    3.33612e-06
3605

    
3606
           Step           Time         Lambda
3607
          24900       49.80000        1.00000
3608

    
3609
Writing checkpoint, step 24900 at Tue Apr  1 22:37:36 2014
3610

    
3611

    
3612
   Energies (kJ/mol)
3613
           Bond          Angle    Proper Dih.  Improper Dih.          LJ-14
3614
    2.76400e+03    1.53480e+04    4.45552e+03    4.41894e+00    3.14590e+03
3615
     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)   Coul. recip.
3616
   -6.41591e+02   -1.17510e+04   -9.06358e+02    6.54889e+02    1.07214e+03
3617
      Potential    Kinetic En.   Total Energy    Temperature Pres. DC (bar)
3618
    1.41459e+04    2.40328e+04    3.81787e+04    3.00106e+02   -1.54418e+02
3619
 Pressure (bar)    dVremain/dl       dVvdw/dl   Constr. rmsd  Constr.2 rmsd
3620
   -5.55871e+01   -9.20034e-01    6.64906e+01    3.38568e-06    3.39790e-06
3621

    
3622
           Step           Time         Lambda
3623
          25000       50.00000        1.00000
3624

    
3625
   Energies (kJ/mol)
3626
           Bond          Angle    Proper Dih.  Improper Dih.          LJ-14
3627
    2.70953e+03    1.53119e+04    4.51969e+03    2.14422e+01    3.12852e+03
3628
     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)   Coul. recip.
3629
   -6.68068e+02   -1.17914e+04   -9.05716e+02    4.92824e+02    1.06733e+03
3630
      Potential    Kinetic En.   Total Energy    Temperature Pres. DC (bar)
3631
    1.38860e+04    2.40561e+04    3.79421e+04    3.00396e+02   -1.54200e+02
3632
 Pressure (bar)    dVremain/dl       dVvdw/dl   Constr. rmsd  Constr.2 rmsd
3633
   -1.57159e+01   -1.34780e-01    2.70747e+01    3.46490e-06    3.46720e-06
3634

    
3635
           Step           Time         Lambda
3636
          25100       50.20000        1.00000
3637

    
3638
   Energies (kJ/mol)
3639
           Bond          Angle    Proper Dih.  Improper Dih.          LJ-14
3640
    2.67287e+03    1.52104e+04    4.49528e+03    4.44676e+00    3.11528e+03
3641
     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)   Coul. recip.
3642
   -6.76456e+02   -1.16259e+04   -9.05066e+02    5.20044e+02    1.06958e+03
3643
      Potential    Kinetic En.   Total Energy    Temperature Pres. DC (bar)
3644
    1.38805e+04    2.39658e+04    3.78463e+04    2.99268e+02   -1.53978e+02
3645
 Pressure (bar)    dVremain/dl       dVvdw/dl   Constr. rmsd  Constr.2 rmsd
3646
   -5.44991e+02    1.77679e-01    2.12241e+01    3.34267e-06    3.35279e-06
3647

    
3648
           Step           Time         Lambda
3649
          25200       50.40000        1.00000
3650

    
3651
   Energies (kJ/mol)
3652
           Bond          Angle    Proper Dih.  Improper Dih.          LJ-14
3653
    2.59266e+03    1.51118e+04    4.45245e+03    3.82591e+00    3.10807e+03
3654
     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)   Coul. recip.
3655
   -6.80454e+02   -1.15237e+04   -9.04470e+02    6.71923e+02    1.06931e+03
3656
      Potential    Kinetic En.   Total Energy    Temperature Pres. DC (bar)
3657
    1.39014e+04    2.40167e+04    3.79181e+04    2.99904e+02   -1.53776e+02
3658
 Pressure (bar)    dVremain/dl       dVvdw/dl   Constr. rmsd  Constr.2 rmsd
3659
    7.41340e+02   -3.16234e-02    5.94996e+01    3.37365e-06    3.40842e-06
3660

    
3661
           Step           Time         Lambda
3662
          25300       50.60000        1.00000
3663

    
3664
   Energies (kJ/mol)
3665
           Bond          Angle    Proper Dih.  Improper Dih.          LJ-14
3666
    2.64289e+03    1.52126e+04    4.36610e+03    6.00524e+00    3.16105e+03
3667
     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)   Coul. recip.
3668
   -7.16707e+02   -1.16635e+04   -9.03865e+02    5.16592e+02    1.06828e+03
3669
      Potential    Kinetic En.   Total Energy    Temperature Pres. DC (bar)
3670
    1.36894e+04    2.39292e+04    3.76186e+04    2.98811e+02   -1.53570e+02
3671
 Pressure (bar)    dVremain/dl       dVvdw/dl   Constr. rmsd  Constr.2 rmsd
3672
   -2.81604e+02    1.90174e-01    3.63948e+01    3.35594e-06    3.36579e-06
3673

    
3674
           Step           Time         Lambda
3675
          25400       50.80000        1.00000
3676

    
3677
   Energies (kJ/mol)
3678
           Bond          Angle    Proper Dih.  Improper Dih.          LJ-14
3679
    2.56115e+03    1.53347e+04    4.35600e+03    7.92097e+00    3.08112e+03
3680
     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)   Coul. recip.
3681
   -6.57588e+02   -1.16337e+04   -9.03462e+02    5.04352e+02    1.06916e+03
3682
      Potential    Kinetic En.   Total Energy    Temperature Pres. DC (bar)
3683
    1.37196e+04    2.40317e+04    3.77514e+04    3.00092e+02   -1.53433e+02
3684
 Pressure (bar)    dVremain/dl       dVvdw/dl   Constr. rmsd  Constr.2 rmsd
3685
    2.99829e+02   -2.03807e-01    5.07779e+01    3.40452e-06    3.43097e-06
3686

    
3687
           Step           Time         Lambda
3688
          25500       51.00000        1.00000
3689

    
3690
   Energies (kJ/mol)
3691
           Bond          Angle    Proper Dih.  Improper Dih.          LJ-14
3692
    2.51613e+03    1.52223e+04    4.48615e+03    9.91955e+00    3.16135e+03
3693
     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)   Coul. recip.
3694
   -6.57521e+02   -1.16279e+04   -9.03081e+02    5.86335e+02    1.06621e+03
3695
      Potential    Kinetic En.   Total Energy    Temperature Pres. DC (bar)
3696
    1.38599e+04    2.42309e+04    3.80908e+04    3.02579e+02   -1.53304e+02
3697
 Pressure (bar)    dVremain/dl       dVvdw/dl   Constr. rmsd  Constr.2 rmsd
3698
    3.67994e+02    8.71525e-02    2.75430e-01    3.42493e-06    3.37712e-06
3699

    
3700
           Step           Time         Lambda
3701
          25600       51.20000        1.00000
3702

    
3703
   Energies (kJ/mol)
3704
           Bond          Angle    Proper Dih.  Improper Dih.          LJ-14
3705
    2.68459e+03    1.52206e+04    4.42717e+03    7.82024e+00    3.11388e+03
3706
     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)   Coul. recip.
3707
   -6.46901e+02   -1.15831e+04   -9.02698e+02    5.71489e+02    1.07026e+03
3708
      Potential    Kinetic En.   Total Energy    Temperature Pres. DC (bar)
3709
    1.39631e+04    2.43306e+04    3.82938e+04    3.03824e+02   -1.53174e+02
3710
 Pressure (bar)    dVremain/dl       dVvdw/dl   Constr. rmsd  Constr.2 rmsd
3711
    7.46001e+01    3.87622e-01    3.77561e+01    3.48640e-06    3.49437e-06
3712

    
3713
           Step           Time         Lambda
3714
          25700       51.40000        1.00000
3715

    
3716
   Energies (kJ/mol)
3717
           Bond          Angle    Proper Dih.  Improper Dih.          LJ-14
3718
    2.70951e+03    1.50474e+04    4.58559e+03    5.22086e+00    3.15151e+03
3719
     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)   Coul. recip.
3720
   -6.85201e+02   -1.16601e+04   -9.02177e+02    6.96391e+02    1.07303e+03
3721
      Potential    Kinetic En.   Total Energy    Temperature Pres. DC (bar)
3722
    1.40211e+04    2.44139e+04    3.84350e+04    3.04865e+02   -1.52997e+02
3723
 Pressure (bar)    dVremain/dl       dVvdw/dl   Constr. rmsd  Constr.2 rmsd
3724
   -2.06867e+02   -6.22952e-03    5.23246e+01    3.37863e-06    3.37968e-06
3725

    
3726
           Step           Time         Lambda
3727
          25800       51.60000        1.00000
3728

    
3729
   Energies (kJ/mol)
3730
           Bond          Angle    Proper Dih.  Improper Dih.          LJ-14
3731
    2.63882e+03    1.50815e+04    4.53934e+03    9.85998e+00    3.07601e+03
3732
     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)   Coul. recip.
3733
   -6.75615e+02   -1.16463e+04   -9.01652e+02    4.29785e+02    1.07476e+03
3734
      Potential    Kinetic En.   Total Energy    Temperature Pres. DC (bar)
3735
    1.36265e+04    2.43886e+04    3.80151e+04    3.04548e+02   -1.52819e+02
3736
 Pressure (bar)    dVremain/dl       dVvdw/dl   Constr. rmsd  Constr.2 rmsd
3737
    3.60542e+02    8.63234e-01    5.26682e+01    3.57885e-06    3.56569e-06
3738

    
3739
           Step           Time         Lambda
3740
          25900       51.80000        1.00000
3741

    
3742
   Energies (kJ/mol)
3743
           Bond          Angle    Proper Dih.  Improper Dih.          LJ-14
3744
    2.75748e+03    1.48752e+04    4.51575e+03    3.73700e+00    3.10163e+03
3745
     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)   Coul. recip.
3746
   -7.01477e+02   -1.16167e+04   -9.00932e+02    5.21741e+02    1.07165e+03
3747
      Potential    Kinetic En.   Total Energy    Temperature Pres. DC (bar)
3748
    1.36281e+04    2.43366e+04    3.79646e+04    3.03899e+02   -1.52575e+02
3749
 Pressure (bar)    dVremain/dl       dVvdw/dl   Constr. rmsd  Constr.2 rmsd
3750
   -1.41228e+02    1.72970e-01    5.00549e+01    3.41664e-06    3.41019e-06
3751

    
3752
           Step           Time         Lambda
3753
          26000       52.00000        1.00000
3754

    
3755
   Energies (kJ/mol)
3756
           Bond          Angle    Proper Dih.  Improper Dih.          LJ-14
3757
    2.60816e+03    1.51570e+04    4.54024e+03    3.17719e+00    3.12634e+03
3758
     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)   Coul. recip.
3759
   -6.56142e+02   -1.16572e+04   -9.00170e+02    6.06500e+02    1.07314e+03
3760
      Potential    Kinetic En.   Total Energy    Temperature Pres. DC (bar)
3761
    1.39010e+04    2.41223e+04    3.80233e+04    3.01223e+02   -1.52317e+02
3762
 Pressure (bar)    dVremain/dl       dVvdw/dl   Constr. rmsd  Constr.2 rmsd
3763
   -2.62414e+02    3.64078e-01    6.13313e+01    3.46216e-06    3.45391e-06
3764

    
3765
           Step           Time         Lambda
3766
          26100       52.20000        1.00000
3767

    
3768
   Energies (kJ/mol)
3769
           Bond          Angle    Proper Dih.  Improper Dih.          LJ-14
3770
    2.61381e+03    1.51445e+04    4.50558e+03    4.82109e+00    3.10090e+03
3771
     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)   Coul. recip.
3772
   -6.53147e+02   -1.15834e+04   -8.99373e+02    6.55156e+02    1.07465e+03
3773
      Potential    Kinetic En.   Total Energy    Temperature Pres. DC (bar)
3774
    1.39635e+04    2.40667e+04    3.80302e+04    3.00529e+02   -1.52047e+02
3775
 Pressure (bar)    dVremain/dl       dVvdw/dl   Constr. rmsd  Constr.2 rmsd
3776
   -4.39589e+01   -1.02110e-01    6.33948e+01    3.44493e-06    3.44834e-06
3777

    
3778
           Step           Time         Lambda
3779
          26200       52.40000        1.00000
3780

    
3781
   Energies (kJ/mol)
3782
           Bond          Angle    Proper Dih.  Improper Dih.          LJ-14
3783
    2.52260e+03    1.54603e+04    4.53131e+03    6.18320e+00    3.07245e+03
3784
     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)   Coul. recip.
3785
   -6.67121e+02   -1.15899e+04   -8.98481e+02    6.58332e+02    1.07183e+03
3786
      Potential    Kinetic En.   Total Energy    Temperature Pres. DC (bar)
3787
    1.41676e+04    2.41629e+04    3.83305e+04    3.01730e+02   -1.51746e+02
3788
 Pressure (bar)    dVremain/dl       dVvdw/dl   Constr. rmsd  Constr.2 rmsd
3789
   -2.75905e+01   -1.31065e+00    1.16333e+01    3.49392e-06    3.47868e-06
3790

    
3791
           Step           Time         Lambda
3792
          26300       52.60000        1.00000
3793

    
3794
   Energies (kJ/mol)
3795
           Bond          Angle    Proper Dih.  Improper Dih.          LJ-14
3796
    2.58486e+03    1.52513e+04    4.52715e+03    5.06216e+00    3.11283e+03
3797
     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)   Coul. recip.
3798
   -6.68611e+02   -1.15366e+04   -8.97558e+02    5.82794e+02    1.07020e+03
3799
      Potential    Kinetic En.   Total Energy    Temperature Pres. DC (bar)
3800
    1.40314e+04    2.42361e+04    3.82675e+04    3.02644e+02   -1.51434e+02
3801
 Pressure (bar)    dVremain/dl       dVvdw/dl   Constr. rmsd  Constr.2 rmsd
3802
   -7.49856e+01   -6.48553e-01    6.83972e+01    3.55671e-06    3.53187e-06
3803

    
3804
           Step           Time         Lambda
3805
          26400       52.80000        1.00000
3806

    
3807
   Energies (kJ/mol)
3808
           Bond          Angle    Proper Dih.  Improper Dih.          LJ-14
3809
    2.65709e+03    1.52161e+04    4.65121e+03    1.15757e+01    3.18871e+03
3810
     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)   Coul. recip.
3811
   -6.77210e+02   -1.16131e+04   -8.96596e+02    6.82547e+02    1.07181e+03
3812
      Potential    Kinetic En.   Total Energy    Temperature Pres. DC (bar)
3813
    1.42922e+04    2.41709e+04    3.84631e+04    3.01830e+02   -1.51110e+02
3814
 Pressure (bar)    dVremain/dl       dVvdw/dl   Constr. rmsd  Constr.2 rmsd
3815
    5.78999e+02   -3.18439e-01    2.25564e+01    3.35520e-06    3.34638e-06
3816

    
3817
           Step           Time         Lambda
3818
          26500       53.00000        1.00000
3819

    
3820
   Energies (kJ/mol)
3821
           Bond          Angle    Proper Dih.  Improper Dih.          LJ-14
3822
    2.72220e+03    1.53622e+04    4.53218e+03    9.00510e+00    3.10126e+03
3823
     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)   Coul. recip.
3824
   -6.76879e+02   -1.15908e+04   -8.95719e+02    6.72589e+02    1.07174e+03
3825
      Potential    Kinetic En.   Total Energy    Temperature Pres. DC (bar)
3826
    1.43078e+04    2.42706e+04    3.85784e+04    3.03075e+02   -1.50814e+02
3827
 Pressure (bar)    dVremain/dl       dVvdw/dl   Constr. rmsd  Constr.2 rmsd
3828
   -4.35738e+02    5.16172e-01    6.30290e+01    3.49718e-06    3.49814e-06
3829

    
3830
           Step           Time         Lambda
3831
          26600       53.20000        1.00000
3832

    
3833
   Energies (kJ/mol)
3834
           Bond          Angle    Proper Dih.  Improper Dih.          LJ-14
3835
    2.64646e+03    1.50478e+04    4.63178e+03    1.02918e+01    3.08750e+03
3836
     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)   Coul. recip.
3837
   -6.34470e+02   -1.16102e+04   -8.94849e+02    5.84541e+02    1.06962e+03
3838
      Potential    Kinetic En.   Total Energy    Temperature Pres. DC (bar)
3839
    1.39385e+04    2.46474e+04    3.85859e+04    3.07780e+02   -1.50521e+02
3840
 Pressure (bar)    dVremain/dl       dVvdw/dl   Constr. rmsd  Constr.2 rmsd
3841
   -3.97729e+02   -1.62790e-01    4.66651e+01    3.61313e-06    3.57591e-06
3842

    
3843
           Step           Time         Lambda
3844
          26700       53.40000        1.00000
3845

    
3846
   Energies (kJ/mol)
3847
           Bond          Angle    Proper Dih.  Improper Dih.          LJ-14
3848
    2.51194e+03    1.53374e+04    4.65360e+03    8.53941e+00    3.18260e+03
3849
     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)   Coul. recip.
3850
   -7.00651e+02   -1.16273e+04   -8.94055e+02    6.04419e+02    1.07636e+03
3851
      Potential    Kinetic En.   Total Energy    Temperature Pres. DC (bar)
3852
    1.41529e+04    2.43805e+04    3.85334e+04    3.04447e+02   -1.50255e+02
3853
 Pressure (bar)    dVremain/dl       dVvdw/dl   Constr. rmsd  Constr.2 rmsd
3854
    5.65345e+02    2.21742e-01    4.06255e+01    3.52213e-06    3.53090e-06
3855

    
3856
           Step           Time         Lambda
3857
          26800       53.60000        1.00000
3858

    
3859
   Energies (kJ/mol)
3860
           Bond          Angle    Proper Dih.  Improper Dih.          LJ-14
3861
    2.70372e+03    1.53375e+04    4.50644e+03    4.26606e+00    3.18218e+03
3862
     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)   Coul. recip.
3863
   -6.48428e+02   -1.14558e+04   -8.93345e+02    5.18625e+02    1.06803e+03
3864
      Potential    Kinetic En.   Total Energy    Temperature Pres. DC (bar)
3865
    1.43232e+04    2.39989e+04    3.83221e+04    2.99682e+02   -1.50016e+02
3866
 Pressure (bar)    dVremain/dl       dVvdw/dl   Constr. rmsd  Constr.2 rmsd
3867
    4.80245e+02   -1.40229e-01    1.42131e+01    3.39687e-06    3.38445e-06
3868

    
3869
           Step           Time         Lambda
3870
          26900       53.80000        1.00000
3871

    
3872
   Energies (kJ/mol)
3873
           Bond          Angle    Proper Dih.  Improper Dih.          LJ-14
3874
    2.63102e+03    1.53435e+04    4.49387e+03    3.45369e+00    3.13026e+03
3875
     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)   Coul. recip.
3876
   -6.81004e+02   -1.15306e+04   -8.92602e+02    6.76410e+02    1.07386e+03
3877
      Potential    Kinetic En.   Total Energy    Temperature Pres. DC (bar)
3878
    1.42482e+04    2.44564e+04    3.87046e+04    3.05395e+02   -1.49766e+02
3879
 Pressure (bar)    dVremain/dl       dVvdw/dl   Constr. rmsd  Constr.2 rmsd
3880
    3.55383e+02   -8.83615e-01    2.90527e+00    3.44910e-06    3.45538e-06
3881

    
3882
           Step           Time         Lambda
3883
          27000       54.00000        1.00000
3884

    
3885
   Energies (kJ/mol)
3886
           Bond          Angle    Proper Dih.  Improper Dih.          LJ-14
3887
    2.82450e+03    1.51664e+04    4.58859e+03    6.88654e+00    3.09921e+03
3888
     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)   Coul. recip.
3889
   -6.73703e+02   -1.14741e+04   -8.91925e+02    6.76215e+02    1.07134e+03
3890
      Potential    Kinetic En.   Total Energy    Temperature Pres. DC (bar)
3891
    1.43934e+04    2.39520e+04    3.83453e+04    2.99096e+02   -1.49540e+02
3892
 Pressure (bar)    dVremain/dl       dVvdw/dl   Constr. rmsd  Constr.2 rmsd
3893
   -3.80300e+02   -2.88994e-01    6.16054e+01    3.46101e-06    3.43723e-06
3894

    
3895
           Step           Time         Lambda
3896
          27100       54.20000        1.00000
3897

    
3898
   Energies (kJ/mol)
3899
           Bond          Angle    Proper Dih.  Improper Dih.          LJ-14
3900
    2.70221e+03    1.54476e+04    4.50034e+03    1.95577e+01    3.16249e+03
3901
     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)   Coul. recip.
3902
   -6.96888e+02   -1.14417e+04   -8.91256e+02    5.21659e+02    1.07200e+03
3903
      Potential    Kinetic En.   Total Energy    Temperature Pres. DC (bar)
3904
    1.43961e+04    2.39429e+04    3.83389e+04    2.98982e+02   -1.49315e+02
3905
 Pressure (bar)    dVremain/dl       dVvdw/dl   Constr. rmsd  Constr.2 rmsd
3906
   -1.50004e+02   -4.08693e-01    3.86242e+01    3.43419e-06    3.40297e-06
3907

    
3908
           Step           Time         Lambda
3909
          27200       54.40000        1.00000
3910

    
3911
   Energies (kJ/mol)
3912
           Bond          Angle    Proper Dih.  Improper Dih.          LJ-14
3913
    2.59557e+03    1.54980e+04    4.46501e+03    3.95286e+00    3.18758e+03
3914
     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)   Coul. recip.
3915
   -7.12576e+02   -1.14727e+04   -8.90597e+02    4.20117e+02    1.07206e+03
3916
      Potential    Kinetic En.   Total Energy    Temperature Pres. DC (bar)
3917
    1.41665e+04    2.41183e+04    3.82848e+04    3.01173e+02   -1.49094e+02
3918
 Pressure (bar)    dVremain/dl       dVvdw/dl   Constr. rmsd  Constr.2 rmsd
3919
   -2.46345e+02   -3.18815e-01    5.94579e+01    3.44281e-06    3.41670e-06
3920

    
3921
           Step           Time         Lambda
3922
          27300       54.60000        1.00000
3923

    
3924
   Energies (kJ/mol)
3925
           Bond          Angle    Proper Dih.  Improper Dih.          LJ-14
3926
    2.65075e+03    1.50648e+04    4.67158e+03    9.37596e+00    3.04577e+03
3927
     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)   Coul. recip.
3928
   -6.86391e+02   -1.15456e+04   -8.90019e+02    5.06575e+02    1.07654e+03
3929
      Potential    Kinetic En.   Total Energy    Temperature Pres. DC (bar)
3930
    1.39034e+04    2.42311e+04    3.81345e+04    3.02581e+02   -1.48901e+02
3931
 Pressure (bar)    dVremain/dl       dVvdw/dl   Constr. rmsd  Constr.2 rmsd
3932
   -6.79798e+02   -8.33582e-01    6.69942e+01    3.49079e-06    3.47911e-06
3933

    
3934
           Step           Time         Lambda
3935
          27400       54.80000        1.00000
3936

    
3937
   Energies (kJ/mol)
3938
           Bond          Angle    Proper Dih.  Improper Dih.          LJ-14
3939
    2.60507e+03    1.53565e+04    4.49240e+03    3.08882e+00    3.14284e+03
3940
     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)   Coul. recip.
3941
   -6.84151e+02   -1.15374e+04   -8.89430e+02    5.10118e+02    1.07163e+03
3942
      Potential    Kinetic En.   Total Energy    Temperature Pres. DC (bar)
3943
    1.40706e+04    2.40210e+04    3.80916e+04    2.99958e+02   -1.48704e+02
3944
 Pressure (bar)    dVremain/dl       dVvdw/dl   Constr. rmsd  Constr.2 rmsd
3945
    6.66420e+01   -2.70455e-01    5.00995e+01    3.42711e-06    3.43605e-06
3946

    
3947
           Step           Time         Lambda
3948
          27500       55.00000        1.00000
3949

    
3950
   Energies (kJ/mol)
3951
           Bond          Angle    Proper Dih.  Improper Dih.          LJ-14
3952
    2.62689e+03    1.53213e+04    4.36654e+03    3.86681e+00    3.11809e+03
3953
     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)   Coul. recip.
3954
   -6.66704e+02   -1.14425e+04   -8.88937e+02    5.79713e+02    1.06728e+03
3955
      Potential    Kinetic En.   Total Energy    Temperature Pres. DC (bar)
3956
    1.40856e+04    2.39495e+04    3.80350e+04    2.99065e+02   -1.48539e+02
3957
 Pressure (bar)    dVremain/dl       dVvdw/dl   Constr. rmsd  Constr.2 rmsd
3958
    2.88895e+02    5.74681e-01    4.42851e+01    3.36665e-06    3.36827e-06
3959

    
3960
           Step           Time         Lambda
3961
          27600       55.20000        1.00000
3962

    
3963
   Energies (kJ/mol)
3964
           Bond          Angle    Proper Dih.  Improper Dih.          LJ-14
3965
    2.68036e+03    1.54212e+04    4.51743e+03    6.42061e+00    3.11727e+03
3966
     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)   Coul. recip.
3967
   -7.02947e+02   -1.13637e+04   -8.88534e+02    5.89762e+02    1.07180e+03
3968
      Potential    Kinetic En.   Total Energy    Temperature Pres. DC (bar)
3969
    1.44491e+04    2.36722e+04    3.81213e+04    2.95602e+02   -1.48404e+02
3970
 Pressure (bar)    dVremain/dl       dVvdw/dl   Constr. rmsd  Constr.2 rmsd
3971
   -7.96115e+00   -1.81876e-01    3.50292e+01    3.47831e-06    3.49707e-06
3972

    
3973
           Step           Time         Lambda
3974
          27700       55.40000        1.00000
3975

    
3976
   Energies (kJ/mol)
3977
           Bond          Angle    Proper Dih.  Improper Dih.          LJ-14
3978
    2.75074e+03    1.51484e+04    4.40942e+03    5.60891e+00    3.06314e+03
3979
     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)   Coul. recip.
3980
   -7.09772e+02   -1.15249e+04   -8.88195e+02    5.91301e+02    1.07095e+03
3981
      Potential    Kinetic En.   Total Energy    Temperature Pres. DC (bar)
3982
    1.39167e+04    2.41049e+04    3.80216e+04    3.01006e+02   -1.48291e+02
3983
 Pressure (bar)    dVremain/dl       dVvdw/dl   Constr. rmsd  Constr.2 rmsd
3984
   -8.92511e+02    1.19705e-01    2.80131e+01    3.49755e-06    3.48961e-06
3985

    
3986
           Step           Time         Lambda
3987
          27800       55.60000        1.00000
3988

    
3989
   Energies (kJ/mol)
3990
           Bond          Angle    Proper Dih.  Improper Dih.          LJ-14
3991
    2.56454e+03    1.54827e+04    4.40817e+03    4.61393e+00    3.09902e+03
3992
     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)   Coul. recip.
3993
   -6.59954e+02   -1.14873e+04   -8.88048e+02    6.41512e+02    1.07134e+03
3994
      Potential    Kinetic En.   Total Energy    Temperature Pres. DC (bar)
3995
    1.42366e+04    2.38304e+04    3.80670e+04    2.97578e+02   -1.48242e+02
3996
 Pressure (bar)    dVremain/dl       dVvdw/dl   Constr. rmsd  Constr.2 rmsd
3997
   -5.91390e+02    6.75213e-02    5.75510e+01    3.35713e-06    3.32663e-06
3998

    
3999
           Step           Time         Lambda
4000
          27900       55.80000        1.00000
4001

    
4002
   Energies (kJ/mol)
4003
           Bond          Angle    Proper Dih.  Improper Dih.          LJ-14
4004
    2.67861e+03    1.51824e+04    4.36916e+03    2.49530e+00    3.12747e+03
4005
     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)   Coul. recip.
4006
   -6.72089e+02   -1.13505e+04   -8.88047e+02    6.68602e+02    1.06989e+03
4007
      Potential    Kinetic En.   Total Energy    Temperature Pres. DC (bar)
4008
    1.41880e+04    2.38269e+04    3.80149e+04    2.97534e+02   -1.48242e+02
4009
 Pressure (bar)    dVremain/dl       dVvdw/dl   Constr. rmsd  Constr.2 rmsd
4010
   -1.45274e+00    5.67248e-01    4.46506e+01    3.32375e-06    3.32483e-06
4011

    
4012
           Step           Time         Lambda
4013
          28000       56.00000        1.00000
4014

    
4015
   Energies (kJ/mol)
4016
           Bond          Angle    Proper Dih.  Improper Dih.          LJ-14
4017
    2.66322e+03    1.54469e+04    4.33056e+03    9.31024e+00    3.10413e+03
4018
     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)   Coul. recip.
4019
   -6.60730e+02   -1.14063e+04   -8.88215e+02    6.45193e+02    1.06675e+03
4020
      Potential    Kinetic En.   Total Energy    Temperature Pres. DC (bar)
4021
    1.43107e+04    2.36974e+04    3.80081e+04    2.95917e+02   -1.48298e+02
4022
 Pressure (bar)    dVremain/dl       dVvdw/dl   Constr. rmsd  Constr.2 rmsd
4023
   -3.26612e+02   -1.02987e-01    5.46816e+01    3.41218e-06    3.41343e-06
4024

    
4025
           Step           Time         Lambda
4026
          28100       56.20000        1.00000
4027

    
4028
   Energies (kJ/mol)
4029
           Bond          Angle    Proper Dih.  Improper Dih.          LJ-14
4030
    2.60255e+03    1.51590e+04    4.56339e+03    6.59906e+00    3.22818e+03
4031
     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)   Coul. recip.
4032
   -6.65546e+02   -1.13406e+04   -8.88464e+02    4.99056e+02    1.07081e+03
4033
      Potential    Kinetic En.   Total Energy    Temperature Pres. DC (bar)
4034
    1.42350e+04    2.37997e+04    3.80347e+04    2.97194e+02   -1.48381e+02
4035
 Pressure (bar)    dVremain/dl       dVvdw/dl   Constr. rmsd  Constr.2 rmsd
4036
    7.97832e+02   -4.89962e-01    5.14441e+01    3.41753e-06    3.46157e-06
4037

    
4038
           Step           Time         Lambda
4039
          28200       56.40000        1.00000
4040

    
4041
   Energies (kJ/mol)
4042
           Bond          Angle    Proper Dih.  Improper Dih.          LJ-14
4043
    2.61606e+03    1.52488e+04    4.40570e+03    1.04870e+01    3.15857e+03
4044
     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)   Coul. recip.
4045
   -6.53907e+02   -1.14367e+04   -8.88781e+02    6.67735e+02    1.06461e+03
4046
      Potential    Kinetic En.   Total Energy    Temperature Pres. DC (bar)
4047
    1.41925e+04    2.39070e+04    3.80995e+04    2.98534e+02   -1.48487e+02
4048
 Pressure (bar)    dVremain/dl       dVvdw/dl   Constr. rmsd  Constr.2 rmsd
4049
    2.10586e+02   -5.58262e-01    3.97829e+01    3.47063e-06    3.49701e-06
4050

    
4051
           Step           Time         Lambda
4052
          28300       56.60000        1.00000
4053

    
4054
   Energies (kJ/mol)
4055
           Bond          Angle    Proper Dih.  Improper Dih.          LJ-14
4056
    2.62553e+03    1.50884e+04    4.61308e+03    7.79433e+00    3.15430e+03
4057
     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)   Coul. recip.
4058
   -7.03335e+02   -1.14195e+04   -8.89152e+02    5.90695e+02    1.07132e+03
4059
      Potential    Kinetic En.   Total Energy    Temperature Pres. DC (bar)
4060
    1.41391e+04    2.38782e+04    3.80174e+04    2.98175e+02   -1.48611e+02
4061
 Pressure (bar)    dVremain/dl       dVvdw/dl   Constr. rmsd  Constr.2 rmsd
4062
   -1.10646e+02   -2.78786e-01   -2.17769e+01    3.31469e-06    3.32166e-06
4063

    
4064
           Step           Time         Lambda
4065
          28400       56.80000        1.00000
4066

    
4067
   Energies (kJ/mol)
4068
           Bond          Angle    Proper Dih.  Improper Dih.          LJ-14
4069
    2.54585e+03    1.52051e+04    4.49478e+03    1.10299e+01    3.12936e+03
4070
     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)   Coul. recip.
4071
   -6.72673e+02   -1.14026e+04   -8.89574e+02    6.50905e+02    1.06871e+03
4072
      Potential    Kinetic En.   Total Energy    Temperature Pres. DC (bar)
4073
    1.41409e+04    2.43175e+04    3.84584e+04    3.03660e+02   -1.48752e+02
4074
 Pressure (bar)    dVremain/dl       dVvdw/dl   Constr. rmsd  Constr.2 rmsd
4075
    3.02893e+02   -3.01064e-01    5.19883e+01    3.44839e-06    3.45516e-06
4076

    
4077
           Step           Time         Lambda
4078
          28500       57.00000        1.00000
4079

    
4080
   Energies (kJ/mol)
4081
           Bond          Angle    Proper Dih.  Improper Dih.          LJ-14
4082
    2.62675e+03    1.50860e+04    4.42356e+03    5.73549e+00    3.06626e+03
4083
     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)   Coul. recip.
4084
   -6.65021e+02   -1.14393e+04   -8.90044e+02    5.11241e+02    1.07229e+03
4085
      Potential    Kinetic En.   Total Energy    Temperature Pres. DC (bar)
4086
    1.37975e+04    2.45565e+04    3.83540e+04    3.06644e+02   -1.48910e+02
4087
 Pressure (bar)    dVremain/dl       dVvdw/dl   Constr. rmsd  Constr.2 rmsd
4088
   -6.14079e+02   -6.13736e-01    5.89400e+01    3.52398e-06    3.53918e-06
4089

    
4090
           Step           Time         Lambda
4091
          28600       57.20000        1.00000
4092

    
4093
   Energies (kJ/mol)
4094
           Bond          Angle    Proper Dih.  Improper Dih.          LJ-14
4095
    2.67797e+03    1.52455e+04    4.43252e+03    9.16312e+00    3.08823e+03
4096
     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)   Coul. recip.
4097
   -6.64736e+02   -1.15419e+04   -8.90465e+02    6.66823e+02    1.06867e+03
4098
      Potential    Kinetic En.   Total Energy    Temperature Pres. DC (bar)
4099
    1.40917e+04    2.43289e+04    3.84206e+04    3.03802e+02   -1.49050e+02
4100
 Pressure (bar)    dVremain/dl       dVvdw/dl   Constr. rmsd  Constr.2 rmsd
4101
   -2.82644e+02    5.87428e-03    4.69795e+01    3.42944e-06    3.41352e-06
4102

    
4103
           Step           Time         Lambda
4104
          28700       57.40000        1.00000
4105

    
4106
   Energies (kJ/mol)
4107
           Bond          Angle    Proper Dih.  Improper Dih.          LJ-14
4108
    2.62909e+03    1.51513e+04    4.57074e+03    6.75219e+00    3.13775e+03
4109
     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)   Coul. recip.
4110
   -6.84922e+02   -1.15250e+04   -8.90936e+02    6.45869e+02    1.07286e+03
4111
      Potential    Kinetic En.   Total Energy    Temperature Pres. DC (bar)
4112
    1.41135e+04    2.40619e+04    3.81754e+04    3.00468e+02   -1.49208e+02
4113
 Pressure (bar)    dVremain/dl       dVvdw/dl   Constr. rmsd  Constr.2 rmsd
4114
    2.83798e+02    1.02409e-01    5.58677e+01    3.41886e-06    3.40399e-06
4115

    
4116
           Step           Time         Lambda
4117
          28800       57.60000        1.00000
4118

    
4119
   Energies (kJ/mol)
4120
           Bond          Angle    Proper Dih.  Improper Dih.          LJ-14
4121
    2.67980e+03    1.52060e+04    4.47840e+03    1.05093e+01    3.16051e+03
4122
     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)   Coul. recip.
4123
   -6.45907e+02   -1.12706e+04   -8.91390e+02    4.25343e+02    1.06628e+03
4124
      Potential    Kinetic En.   Total Energy    Temperature Pres. DC (bar)
4125
    1.42189e+04    2.38372e+04    3.80561e+04    2.97663e+02   -1.49360e+02
4126
 Pressure (bar)    dVremain/dl       dVvdw/dl   Constr. rmsd  Constr.2 rmsd
4127
   -2.71680e+02   -2.31639e-01    3.57409e+01    3.50100e-06    3.49834e-06
4128

    
4129
           Step           Time         Lambda
4130
          28900       57.80000        1.00000
4131

    
4132
   Energies (kJ/mol)
4133
           Bond          Angle    Proper Dih.  Improper Dih.          LJ-14
4134
    2.59963e+03    1.52783e+04    4.39756e+03    6.34883e+00    3.11448e+03
4135
     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)   Coul. recip.
4136
   -6.65646e+02   -1.13506e+04   -8.91875e+02    5.21118e+02    1.07046e+03
4137
      Potential    Kinetic En.   Total Energy    Temperature Pres. DC (bar)
4138
    1.40797e+04    2.39194e+04    3.79991e+04    2.98689e+02   -1.49523e+02
4139
 Pressure (bar)    dVremain/dl       dVvdw/dl   Constr. rmsd  Constr.2 rmsd
4140
    1.64887e+02   -4.70878e-01    5.44728e+01    3.40568e-06    3.42963e-06
4141

    
4142
           Step           Time         Lambda
4143
          29000       58.00000        1.00000
4144

    
4145
   Energies (kJ/mol)
4146
           Bond          Angle    Proper Dih.  Improper Dih.          LJ-14
4147
    2.57535e+03    1.52456e+04    4.53784e+03    1.37201e+01    3.07611e+03
4148
     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)   Coul. recip.
4149
   -6.88761e+02   -1.15801e+04   -8.92372e+02    4.76503e+02    1.07092e+03
4150
      Potential    Kinetic En.   Total Energy    Temperature Pres. DC (bar)
4151
    1.38349e+04    2.38515e+04    3.76863e+04    2.97841e+02   -1.49689e+02
4152
 Pressure (bar)    dVremain/dl       dVvdw/dl   Constr. rmsd  Constr.2 rmsd
4153
   -2.01263e+02   -2.18664e-01   -5.85267e+00    3.32912e-06    3.34751e-06
4154

    
4155
           Step           Time         Lambda
4156
          29100       58.20000        1.00000
4157

    
4158
   Energies (kJ/mol)
4159
           Bond          Angle    Proper Dih.  Improper Dih.          LJ-14
4160
    2.59980e+03    1.55301e+04    4.52825e+03    5.13759e+00    3.08346e+03
4161
     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)   Coul. recip.
4162
   -7.20985e+02   -1.15228e+04   -8.92909e+02    4.15214e+02    1.07233e+03
4163
      Potential    Kinetic En.   Total Energy    Temperature Pres. DC (bar)
4164
    1.40976e+04    2.37405e+04    3.78381e+04    2.96455e+02   -1.49870e+02
4165
 Pressure (bar)    dVremain/dl       dVvdw/dl   Constr. rmsd  Constr.2 rmsd
4166
   -7.61973e+02    2.32780e-01    6.20467e+01    3.28737e-06    3.25160e-06
4167

    
4168
           Step           Time         Lambda
4169
          29200       58.40000        1.00000
4170

    
4171
   Energies (kJ/mol)
4172
           Bond          Angle    Proper Dih.  Improper Dih.          LJ-14
4173
    2.62038e+03    1.52484e+04    4.53998e+03    6.53283e+00    3.19427e+03
4174
     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)   Coul. recip.
4175
   -7.08399e+02   -1.13721e+04   -8.93533e+02    4.25155e+02    1.07443e+03
4176
      Potential    Kinetic En.   Total Energy    Temperature Pres. DC (bar)
4177
    1.41352e+04    2.40705e+04    3.82057e+04    3.00577e+02   -1.50079e+02
4178
 Pressure (bar)    dVremain/dl       dVvdw/dl   Constr. rmsd  Constr.2 rmsd
4179
    7.51737e+02   -1.21430e-01   -1.06755e+01    3.32991e-06    3.31356e-06
4180

    
4181
           Step           Time         Lambda
4182
          29300       58.60000        1.00000
4183

    
4184
   Energies (kJ/mol)
4185
           Bond          Angle    Proper Dih.  Improper Dih.          LJ-14
4186
    2.66384e+03    1.51980e+04    4.56665e+03    8.73072e+00    3.14448e+03
4187
     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)   Coul. recip.
4188
   -6.77854e+02   -1.14302e+04   -8.94147e+02    5.85975e+02    1.07305e+03
4189
      Potential    Kinetic En.   Total Energy    Temperature Pres. DC (bar)
4190
    1.42385e+04    2.43533e+04    3.85918e+04    3.04107e+02   -1.50285e+02
4191
 Pressure (bar)    dVremain/dl       dVvdw/dl   Constr. rmsd  Constr.2 rmsd
4192
   -1.91071e+01    8.16002e-01    2.42641e+01    3.52783e-06    3.53069e-06
4193

    
4194
           Step           Time         Lambda
4195
          29400       58.80000        1.00000
4196

    
4197
   Energies (kJ/mol)
4198
           Bond          Angle    Proper Dih.  Improper Dih.          LJ-14
4199
    2.65449e+03    1.54192e+04    4.51028e+03    5.96013e+00    3.12899e+03
4200
     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)   Coul. recip.
4201
   -6.90819e+02   -1.14542e+04   -8.94762e+02    5.82577e+02    1.07193e+03
4202
      Potential    Kinetic En.   Total Energy    Temperature Pres. DC (bar)
4203
    1.43337e+04    2.43314e+04    3.86651e+04    3.03834e+02   -1.50492e+02
4204
 Pressure (bar)    dVremain/dl       dVvdw/dl   Constr. rmsd  Constr.2 rmsd
4205
    2.98959e+01    1.56397e+00    2.88802e+01    3.49934e-06    3.51184e-06
4206

    
4207
           Step           Time         Lambda
4208
          29500       59.00000        1.00000
4209

    
4210
   Energies (kJ/mol)
4211
           Bond          Angle    Proper Dih.  Improper Dih.          LJ-14
4212
    2.64358e+03    1.54703e+04    4.64193e+03    3.73141e+00    3.12720e+03
4213
     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)   Coul. recip.
4214
   -6.37950e+02   -1.16266e+04   -8.95382e+02    6.42345e+02    1.06987e+03
4215
      Potential    Kinetic En.   Total Energy    Temperature Pres. DC (bar)
4216
    1.44391e+04    2.46828e+04    3.91219e+04    3.08222e+02   -1.50701e+02
4217
 Pressure (bar)    dVremain/dl       dVvdw/dl   Constr. rmsd  Constr.2 rmsd
4218
    5.46946e+01   -5.22330e-01    4.85265e+01    3.54708e-06    3.56302e-06
4219

    
4220
           Step           Time         Lambda
4221
          29600       59.20000        1.00000
4222

    
4223
   Energies (kJ/mol)
4224
           Bond          Angle    Proper Dih.  Improper Dih.          LJ-14
4225
    2.80434e+03    1.54343e+04    4.54633e+03    4.23864e+00    3.12625e+03
4226
     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)   Coul. recip.
4227
   -6.61678e+02   -1.14961e+04   -8.96048e+02    4.34164e+02    1.06882e+03
4228
      Potential    Kinetic En.   Total Energy    Temperature Pres. DC (bar)
4229
    1.43646e+04    2.46620e+04    3.90265e+04    3.07962e+02   -1.50925e+02
4230
 Pressure (bar)    dVremain/dl       dVvdw/dl   Constr. rmsd  Constr.2 rmsd
4231
   -1.19902e+00   -3.27011e-02    6.56077e+01    3.54645e-06    3.54503e-06
4232

    
4233
           Step           Time         Lambda
4234
          29700       59.40000        1.00000
4235

    
4236
   Energies (kJ/mol)
4237
           Bond          Angle    Proper Dih.  Improper Dih.          LJ-14
4238
    2.56730e+03    1.55974e+04    4.59213e+03    7.07438e+00    3.17320e+03
4239
     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)   Coul. recip.
4240
   -6.26449e+02   -1.15090e+04   -8.96658e+02    4.48224e+02    1.06834e+03
4241
      Potential    Kinetic En.   Total Energy    Temperature Pres. DC (bar)
4242
    1.44215e+04    2.45530e+04    3.89745e+04    3.06601e+02   -1.51131e+02
4243
 Pressure (bar)    dVremain/dl       dVvdw/dl   Constr. rmsd  Constr.2 rmsd
4244
    2.40457e+01   -7.60558e-02    4.33323e+01    3.57621e-06    3.56640e-06
4245

    
4246
           Step           Time         Lambda
4247
          29800       59.60000        1.00000
4248

    
4249
   Energies (kJ/mol)
4250
           Bond          Angle    Proper Dih.  Improper Dih.          LJ-14
4251
    2.53748e+03    1.56914e+04    4.49961e+03    5.84992e+00    3.13392e+03
4252
     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)   Coul. recip.
4253
   -7.84642e+02   -1.13593e+04   -8.97369e+02    4.21510e+02    1.07042e+03
4254
      Potential    Kinetic En.   Total Energy    Temperature Pres. DC (bar)
4255
    1.43189e+04    2.46628e+04    3.89817e+04    3.07973e+02   -1.51371e+02
4256
 Pressure (bar)    dVremain/dl       dVvdw/dl   Constr. rmsd  Constr.2 rmsd
4257
    5.95968e+02    8.32398e-01    5.51757e+01    3.47537e-06    3.48838e-06
4258

    
4259
           Step           Time         Lambda
4260
          29900       59.80000        1.00000
4261

    
4262
   Energies (kJ/mol)
4263
           Bond          Angle    Proper Dih.  Improper Dih.          LJ-14
4264
    2.69606e+03    1.52618e+04    4.72100e+03    4.79961e+00    3.21875e+03
4265
     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)   Coul. recip.
4266
   -7.37604e+02   -1.14566e+04   -8.98032e+02    5.10734e+02    1.06566e+03
4267
      Potential    Kinetic En.   Total Energy    Temperature Pres. DC (bar)
4268
    1.43865e+04    2.45402e+04    3.89267e+04    3.06441e+02   -1.51594e+02
4269
 Pressure (bar)    dVremain/dl       dVvdw/dl   Constr. rmsd  Constr.2 rmsd
4270
    1.36977e+02    4.34397e-01    4.29780e+01    3.50378e-06    3.50349e-06
4271

    
4272
           Step           Time         Lambda
4273
          30000       60.00000        1.00000
4274

    
4275
   Energies (kJ/mol)
4276
           Bond          Angle    Proper Dih.  Improper Dih.          LJ-14
4277
    2.59025e+03    1.55909e+04    4.56030e+03    2.70856e+00    3.18528e+03
4278
     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)   Coul. recip.
4279
   -7.36583e+02   -1.15104e+04   -8.98688e+02    5.87642e+02    1.06485e+03
4280
      Potential    Kinetic En.   Total Energy    Temperature Pres. DC (bar)
4281
    1.44362e+04    2.43289e+04    3.87651e+04    3.03803e+02   -1.51816e+02
4282
 Pressure (bar)    dVremain/dl       dVvdw/dl   Constr. rmsd  Constr.2 rmsd
4283
    9.45259e+02    2.53364e-01    2.48389e+01    3.43518e-06    3.45564e-06
4284

    
4285
Writing checkpoint, step 30090 at Tue Apr  1 22:52:39 2014
4286

    
4287

    
4288
           Step           Time         Lambda
4289
          30100       60.20000        1.00000
4290

    
4291
   Energies (kJ/mol)
4292
           Bond          Angle    Proper Dih.  Improper Dih.          LJ-14
4293
    3.72072e+03    1.64693e+04    4.76297e+03    3.81016e+01    3.29012e+03
4294
     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)   Coul. recip.
4295
   -1.16827e+03   -1.15738e+04   -8.99249e+02    5.78850e+02    1.06505e+03
4296
      Potential    Kinetic En.   Total Energy    Temperature Pres. DC (bar)
4297
    1.62838e+04    3.10132e+04    4.72970e+04    3.87272e+02   -1.52005e+02
4298
 Pressure (bar)    dVremain/dl       dVvdw/dl   Constr. rmsd  Constr.2 rmsd
4299
    1.72200e+02   -5.91836e-01    1.93788e+01    5.95369e-03    5.95730e-03
4300