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Alexey Anikeenko

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12/21/2017

11:51 AM TNG trajectory library Bug #2362 (New): tng_*_of_particle_nr_get() functions return wrong result for structures with multiple molecule types
Most of the fuctions getting properties of real particle nr return wrong values if structure contains several molecul...

04/14/2017

03:30 PM GROMACS Bug #2157 (Closed): gmx_spatial pbc error
When used with -pbc option _gmx spatial_ always produces fatal error:...

02/20/2013

02:10 PM GROMACS Bug #1154 (Closed): trxio.c skips second frame in .xtc file when -b time is set to that of the second frame
Example:
INPUT: traj.xtc with 3 frames (t=0.0, 1.0, 2.0)
trjconv -b 1 -e 1 -f traj.xtc # gives empty output
t...

08/30/2011

03:59 PM GROMACS Bug #799 (Closed): test particle insertion for LJ fluid changed since 4.0.7
Gromacs 4.5.4 gives wrong values for chemical potential of pure LJ fluid at some temperatures/densities (see attached...

01/28/2009

09:26 AM GROMACS Bug #283 (Closed): g_traj crashes with -mol option
Created an attachment (id=346)
fix
g_traj crashes with -mol option
fix:
--- a/gmx_traj.c 2009-01-28 14:12:3...

01/22/2009

06:49 AM GROMACS Bug #278: make_ndx fails to create group corresponding to the last residue
Created an attachment (id=342)
Example conf
06:44 AM GROMACS Bug #278 (Closed): make_ndx fails to create group corresponding to the last residue
Steps to reproduce:
E.g. when structure file contains eight 6-atom molecules:
$make_ndx -f conf.pdb
0 System ...

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