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# Project Tracker Status Priority Subject Assignee Updated Target version
2795 GROMACS Task New Normal Incorporate regressiontests into core gromacs 12/02/2019 01:44 PM GROMACS - 2021-infrastructure-stable
3049 GROMACS Bug New Low gmx nmeig should plot a real infrared spectrum David van der Spoel 09/24/2019 03:25 PM GROMACS - future
2451 GROMACS Feature Resolved Normal Linear virtual sites with fixed distance David van der Spoel 09/16/2019 01:15 PM
2034 GROMACS Feature New Normal Unit tests for bonded forces David van der Spoel 06/29/2019 10:22 AM GROMACS - future
2931 GROMACS Feature New Normal Tables in Verlet kernels 04/29/2019 12:01 PM
2641 GROMACS Bug Closed Normal Possible l-bfgs improvements David van der Spoel 04/05/2019 04:27 PM GROMACS - 2019.2
2862 GROMACS Bug In Progress Normal Division by zero in restrained dihedrals 04/01/2019 11:53 AM GROMACS - 2020
2774 GROMACS Feature New Normal Refactor shell code into its own integrator David van der Spoel 03/29/2019 05:20 PM GROMACS - 2020
2866 GROMACS Feature New Normal Alternative non-bonded potentials David van der Spoel 03/05/2019 03:50 PM GROMACS - future
2068 GROMACS Feature New Normal Access to low level classes 03/02/2019 01:37 AM GROMACS - future
2111 GROMACS Feature In Progress Normal Implement Gaussian screening of electrostatics 02/23/2019 12:33 PM
2844 GROMACS Bug Closed High Test SEGV with -DGMX_DOUBLE due to LAPACK David van der Spoel 02/05/2019 07:01 PM GROMACS - 2020
2843 GROMACS Bug Closed Normal Building with GMX_BUILD_OWN_FFTW 01/28/2019 04:38 PM GROMACS - 2020
1354 GROMACS Bug New Normal Constant acceleration NEMD is broken. David van der Spoel 01/09/2019 04:42 PM
2815 GROMACS Bug Closed Normal gmx msd -mol broken David van der Spoel 12/26/2018 11:39 AM GROMACS - 2020
2771 GROMACS Task New Normal Size independent Hessian for normal mode analysis 12/08/2018 08:06 PM GROMACS - 2020
2720 GROMACS Bug Closed Normal Normal-mode analysis with vsites or shells works for first molecule of each type only 11/28/2018 03:33 PM
2545 GROMACS Feature New Normal Should grompp fix periodicity of input files? David van der Spoel 10/03/2018 11:32 PM GROMACS - future
2544 GROMACS Bug New Normal gmx rmsf does not fix periodicity in reference structure David van der Spoel 08/21/2018 10:36 AM GROMACS - future
2568 GROMACS Bug New Low gmx editconf -rotate does not rotate the box 07/10/2018 10:27 AM GROMACS - future
1837 GROMACS Feature Closed High Design of new table classes David van der Spoel 03/17/2018 12:31 AM
2444 GROMACS Bug Rejected Normal Eneergy minimization crashes due to vsites David van der Spoel 03/13/2018 02:03 PM GROMACS - 2018.1
2052 GROMACS Bug New Low trjconv does not recognize periodic molecules David van der Spoel 01/12/2018 11:05 AM
2071 GROMACS Task In Progress High Low accuracy default settings yield incorrect liquid densities Berk Hess 01/05/2018 03:32 PM
2011 GROMACS Bug Closed Low gmx clustsize -mol ignores index file David van der Spoel 12/31/2017 05:00 PM
2019 GROMACS Bug Closed Low gmx velacc lacking documentation David van der Spoel 12/14/2017 10:27 PM
2119 GROMACS Bug Closed Normal gmx solvate -shell does not add anything David van der Spoel 12/11/2017 12:17 PM
2272 GROMACS Feature Closed Low pdb2gmx does not accept tips3p as a water model David van der Spoel 11/28/2017 05:59 PM GROMACS - 2018
1854 GROMACS Feature New Normal Remove all cyclic dependencies 05/25/2017 08:34 AM
2132 GROMACS Feature New Normal Intermediate code for xvg handling 03/08/2017 05:12 PM GROMACS - future
720 GROMACS Feature Accepted Low permit pdb2gmx to choose a kind of HIS based on proton position 11/17/2016 03:51 PM GROMACS - future
1170 GROMACS Task New Normal mdlib reorganization 11/17/2016 03:47 PM GROMACS - future
2060 GROMACS Feature New Normal Convert enum to enum class 10/17/2016 05:27 PM
2036 GROMACS Feature Closed Normal gmx solvate should work with molecules 08/23/2016 03:25 PM GROMACS - 2018
1524 GROMACS Feature Closed Low More uniform options to programs. David van der Spoel 08/17/2016 02:25 PM
846 GROMACS Feature Closed Low Warning messages should be added to programs reducing the precision of coordinates/velocities etc. David van der Spoel 07/11/2016 08:44 PM
1791 GROMACS Bug Closed Normal Spurious interactions that should not be there / Table routines work with 1/r leading to NaN. David van der Spoel 07/11/2016 08:34 PM
879 GROMACS Feature Closed Low Normal modes with vsites and/or shells does not work David van der Spoel 07/11/2016 08:28 PM GROMACS - 2016
1498 GROMACS Feature New Low g_dipoles does not work properly with ionic systems David van der Spoel 07/11/2016 08:11 PM
1863 GROMACS Feature Closed Normal write tng files with velocities from mdrun Magnus Lundborg 07/11/2016 08:01 PM GROMACS - 2016
1864 GROMACS Feature New Normal write tng files with energies Magnus Lundborg 07/11/2016 08:00 PM
1473 GROMACS Bug Closed Normal gmx energy -driftcorr broken. David van der Spoel 07/11/2016 07:48 PM
1564 GROMACS Feature Closed Low g_gyrate help text and manual is confusing David van der Spoel 07/11/2016 07:47 PM GROMACS - 5.0.7
1996 GROMACS Bug Closed Normal gmx dos does not work at all David van der Spoel 06/27/2016 07:27 PM GROMACS - 5.1.3
1377 GROMACS Feature Feedback wanted Low Replica exchange if replicas not in ascendent T David van der Spoel 06/23/2016 03:48 PM
181 GROMACS Bug Closed Normal Pressure scaling distorts dodecahedron boxes Erik Lindahl 02/18/2016 11:59 PM GROMACS - 3.3.1
1859 GROMACS Bug Closed Normal make_ndx does not work David van der Spoel 01/12/2016 04:23 PM GROMACS - 5.1.2
1884 GROMACS Bug Closed Normal gmx_output_env_t not visible from trajectoryanalysis modules David van der Spoel 12/28/2015 06:16 PM GROMACS - 5.1.2
1860 GROMACS Bug Closed Normal convert-tpr messes up gmx_mtop_t structure David van der Spoel 11/24/2015 06:22 PM GROMACS - 5.1.2
1645 GROMACS Bug Closed Normal Difference in energy with Verlet scheme due to PME dipole correction David van der Spoel 06/22/2015 06:03 PM GROMACS - 4.6.8
1592 GROMACS Bug Rejected Low Manual of trjconv is unclear about precision. David van der Spoel 06/22/2015 06:13 AM
1272 GROMACS Bug Closed Normal Energy minimization with domain decomposition crashes Berk Hess 06/16/2015 11:50 PM
1249 GROMACS Bug Closed Normal no-PBC no-cutoff is broken with SIMD group kernels in 4.6.1 Erik Lindahl 03/04/2015 10:47 PM GROMACS - 4.6.x
1630 GROMACS Bug Closed Normal grompp allows to specify vdwtype = PME and dispcorr != no David van der Spoel 10/24/2014 02:32 PM GROMACS - 5.0.3
1510 GROMACS Bug Closed Normal gmx check and gmx dump do not work for tng files Magnus Lundborg 07/15/2014 06:45 AM GROMACS - 5.0
1345 GROMACS Task Closed Low Charmm - CMAP weirdness in grompp Erik Lindahl 07/15/2014 06:42 AM GROMACS - 5.0
1395 GROMACS Bug Closed Normal rtp errors gromos and opls David van der Spoel 06/24/2014 08:29 PM GROMACS - 4.6.6
1502 GROMACS Bug Closed Normal trjconv incorrect tng defaults Magnus Lundborg 06/05/2014 04:48 PM GROMACS - 5.0
1469 GROMACS Bug Closed Normal sizeof call generates compilation error in src/gromacs/simd/impl_x86_sse2/impl_x86_sse2.h Erik Lindahl 04/03/2014 07:36 PM GROMACS - 5.0
1183 GROMACS Bug Closed Normal g_mindist -pi bug with triclinic boxes David van der Spoel 12/16/2013 05:40 PM GROMACS - 4.5.7
1156 GROMACS Bug Closed Normal mdrun -nt > 1 crashes with old tpr Michael Shirts 12/16/2013 05:39 PM GROMACS - 4.6.1
1343 GROMACS Bug Closed Normal vsiten particles are not integrated Berk Hess 09/29/2013 03:53 PM GROMACS - 5.0
847 GROMACS Bug Rejected Normal tpbconv with index file can produce incorrect tpr files 12/29/2012 12:18 AM GROMACS - 4.6
620 GROMACS Bug Closed Normal Total dipole in energy files is incorrect 12/28/2012 08:15 PM GROMACS - 4.6
972 GROMACS Bug Closed Normal g_hbond crashes with openmp and -ac David van der Spoel 11/11/2012 02:01 PM GROMACS - 4.5.6
900 GROMACS Bug Closed High crash in OpenMP code. Berk Hess 06/23/2012 06:46 PM GROMACS - 4.6
901 GROMACS Bug Closed Normal Dispersion correction incorrect with energy minimization Berk Hess 04/26/2012 08:27 PM GROMACS - 4.5.6
743 GROMACS Bug Closed Normal Angular momentum removal incorrect David van der Spoel 03/05/2012 11:27 AM GROMACS - 4.5.6
713 GROMACS Bug Closed Normal MD with polarization does not work in parallel David van der Spoel 01/04/2012 01:21 PM
741 GROMACS Bug Closed Normal tpbconv can not read cpt file Berk Hess 06/29/2011 06:27 AM
608 GROMACS Bug Closed Normal Molecules with large charge groups give wrong neighborlist David van der Spoel 11/02/2010 06:18 PM GROMACS - 4.0.7
579 GROMACS Bug Closed Normal nstcalcenergy = -1 leads to wrong pressure Erik Lindahl 10/05/2010 12:43 PM GROMACS - 4.5.1
564 GROMACS Bug Closed Normal g_dipoles has a memory hole David van der Spoel 09/20/2010 01:51 PM GROMACS - 4.5.1
440 GROMACS Bug Closed Normal Double precision man pages are installed as program_d.1 David van der Spoel 09/01/2010 10:22 PM GROMACS - CVS
523 GROMACS Bug Closed Normal g_rms gives nonsense values when the number of atoms differs between tpr and xtc David van der Spoel 08/31/2010 12:06 PM GROMACS - CVS
520 GROMACS Bug Closed Normal Editconf with index can not do other things David van der Spoel 08/31/2010 10:42 AM GROMACS - CVS
434 GROMACS Bug Closed Normal pdb2gmx opens all rtp files Erik Lindahl 06/14/2010 03:42 PM GROMACS - CVS
274 GROMACS Bug Closed Normal Crashes in mdrun with DD code, not sequential Berk Hess 01/06/2009 03:35 PM GROMACS - 4.0_rc1
224 GROMACS Bug Closed Normal grompp does not process encads topologies correctly Erik Lindahl 10/08/2008 05:40 PM GROMACS - 4.0_rc1
214 GROMACS Bug Closed Normal Configure fails in 64 bit Erik Lindahl 10/08/2008 07:11 AM GROMACS - 4.0_rc1
206 GROMACS Bug Closed Normal Protein atom naming in pdb files incorrect David van der Spoel 10/08/2008 02:38 AM GROMACS - CVS
103 GROMACS Bug Closed High Possible problems in g_sas David van der Spoel 09/21/2007 02:02 PM GROMACS - 3.3.1
85 GROMACS Bug Closed High mdrun with PME gives different results with MPI David van der Spoel 09/11/2007 12:07 PM GROMACS - 3.3.1
71 GROMACS Bug Closed High grompp takes excessive time for large systems David van der Spoel 07/21/2007 03:11 PM GROMACS - 3.3.1
66 GROMACS Bug Closed High graph problem with distance restraints David van der Spoel 04/14/2007 03:24 PM GROMACS - 3.3.1
67 GROMACS Bug Closed High g_rdf has GROMOS atom names hardocoded David van der Spoel 08/21/2006 01:28 PM GROMACS - 3.3.1
63 GROMACS Bug Closed High eneconv produces NaN David van der Spoel 08/21/2006 01:09 PM GROMACS - 3.3
69 GROMACS Bug Closed High x2top improvements David van der Spoel 08/20/2006 02:43 PM GROMACS - 3.3.1
80 GROMACS Bug Closed High bug in avcsix calculation for dispersion correction David van der Spoel 05/11/2006 08:43 AM GROMACS - 3.3.1
53 GROMACS Bug Closed High Angle definitions maybe wrong in g_chi David van der Spoel 04/02/2006 05:11 PM GROMACS - 3.3
60 GROMACS Bug Closed High genion mixes up ions David van der Spoel 03/30/2006 10:28 AM GROMACS - CVS
45 GROMACS Bug Closed High pdb2gmx crashes when force field files in workdir David van der Spoel 02/28/2006 01:58 PM GROMACS - 3.3
50 GROMACS Bug Closed High grompp -check14 SEGVs David van der Spoel 02/28/2006 09:51 AM GROMACS - 3.3
7 GROMACS Bug Closed High Environment variable IAMCOOL crashes program luck David van der Spoel 09/05/2005 05:39 PM GROMACS - 3.3_rc1
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