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# Project Tracker Status Priority Subject Assignee Updated Target version
3386 GROMACS Bug Closed Normal gmx disre crashed when number of pairs larger than number of restraints David van der Spoel 02/18/2020 10:17 PM GROMACS - 2019.6
3384 GROMACS Bug Resolved Normal Inconsisten labels in distance restraints can crash gmx disre David van der Spoel 02/22/2020 10:15 PM GROMACS - 2019.6
3375 GROMACS Bug Closed Normal Orires consistency check too strict David van der Spoel 02/21/2020 08:14 AM GROMACS - 2019.6
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
2931 GROMACS Feature New Normal Tables in Verlet kernels 04/29/2019 12:01 PM
2866 GROMACS Feature New Normal Alternative non-bonded potentials David van der Spoel 03/05/2019 03:50 PM GROMACS - future
2862 GROMACS Bug In Progress Normal Division by zero in restrained dihedrals 12/30/2019 10:35 AM GROMACS - 2020.1
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
2815 GROMACS Bug Closed Normal gmx msd -mol broken David van der Spoel 12/26/2018 11:39 AM GROMACS - 2020
2795 GROMACS Task New Normal Incorporate regressiontests into core gromacs 12/02/2019 01:44 PM GROMACS - 2021-infrastructure-stable
2774 GROMACS Feature New Normal Refactor shell code into its own integrator David van der Spoel 12/27/2019 04:05 PM GROMACS - 2021
2771 GROMACS Task New Normal Size independent Hessian for normal mode analysis 12/28/2019 10:50 AM GROMACS - future
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
2641 GROMACS Bug Closed Normal Possible l-bfgs improvements David van der Spoel 04/05/2019 04:27 PM GROMACS - 2019.2
2568 GROMACS Bug New Low gmx editconf -rotate does not rotate the box 07/10/2018 10:27 AM GROMACS - future
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
2451 GROMACS Feature Resolved Normal Linear virtual sites with fixed distance David van der Spoel 09/16/2019 01:15 PM
2444 GROMACS Bug Rejected Normal Eneergy minimization crashes due to vsites David van der Spoel 03/13/2018 02:03 PM GROMACS - 2018.1
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
2132 GROMACS Feature New Normal Intermediate code for xvg handling 03/08/2017 05:12 PM GROMACS - future
2119 GROMACS Bug Closed Normal gmx solvate -shell does not add anything David van der Spoel 12/11/2017 12:17 PM
2111 GROMACS Feature In Progress Normal Implement Gaussian screening of electrostatics 02/23/2019 12:33 PM
2071 GROMACS Task In Progress High Low accuracy default settings yield incorrect liquid densities Berk Hess 01/05/2018 03:32 PM
2068 GROMACS Feature New Normal Access to low level classes 03/02/2019 01:37 AM GROMACS - future
2060 GROMACS Feature New Normal Convert enum to enum class 10/17/2016 05:27 PM
2052 GROMACS Bug New Low trjconv does not recognize periodic molecules David van der Spoel 01/12/2018 11:05 AM
2036 GROMACS Feature Closed Normal gmx solvate should work with molecules 08/23/2016 03:25 PM GROMACS - 2018
2034 GROMACS Feature New Normal Unit tests for bonded forces David van der Spoel 06/29/2019 10:22 AM GROMACS - future
2019 GROMACS Bug Closed Low gmx velacc lacking documentation David van der Spoel 12/14/2017 10:27 PM
2011 GROMACS Bug Closed Low gmx clustsize -mol ignores index file David van der Spoel 12/31/2017 05:00 PM
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
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
1864 GROMACS Feature New Normal write tng files with energies Magnus Lundborg 07/11/2016 08:00 PM
1863 GROMACS Feature Closed Normal write tng files with velocities from mdrun Magnus Lundborg 07/11/2016 08:01 PM GROMACS - 2016
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
1859 GROMACS Bug Closed Normal make_ndx does not work David van der Spoel 01/12/2016 04:23 PM GROMACS - 5.1.2
1854 GROMACS Feature New Normal Remove all cyclic dependencies 05/25/2017 08:34 AM
1837 GROMACS Feature Closed High Design of new table classes David van der Spoel 03/17/2018 12:31 AM
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
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
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
1592 GROMACS Bug Rejected Low Manual of trjconv is unclear about precision. David van der Spoel 06/22/2015 06:13 AM
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
1524 GROMACS Feature Closed Low More uniform options to programs. David van der Spoel 08/17/2016 02:25 PM
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
1502 GROMACS Bug Closed Normal trjconv incorrect tng defaults Magnus Lundborg 06/05/2014 04:48 PM GROMACS - 5.0
1498 GROMACS Feature New Low g_dipoles does not work properly with ionic systems David van der Spoel 07/11/2016 08:11 PM
1473 GROMACS Bug Closed Normal gmx energy -driftcorr broken. David van der Spoel 07/11/2016 07:48 PM
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
1395 GROMACS Bug Closed Normal rtp errors gromos and opls David van der Spoel 06/24/2014 08:29 PM GROMACS - 4.6.6
1377 GROMACS Feature Feedback wanted Low Replica exchange if replicas not in ascendent T David van der Spoel 06/23/2016 03:48 PM
1354 GROMACS Bug New Normal Constant acceleration NEMD is broken. David van der Spoel 01/09/2019 04:42 PM
1345 GROMACS Task Closed Low Charmm - CMAP weirdness in grompp Erik Lindahl 07/15/2014 06:42 AM GROMACS - 5.0
1343 GROMACS Bug Closed Normal vsiten particles are not integrated Berk Hess 09/29/2013 03:53 PM GROMACS - 5.0
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
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
1170 GROMACS Task New Normal mdlib reorganization 11/17/2016 03:47 PM GROMACS - future
1156 GROMACS Bug Closed Normal mdrun -nt > 1 crashes with old tpr Michael Shirts 12/16/2013 05:39 PM GROMACS - 4.6.1
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
901 GROMACS Bug Closed Normal Dispersion correction incorrect with energy minimization Berk Hess 04/26/2012 08:27 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
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
847 GROMACS Bug Rejected Normal tpbconv with index file can produce incorrect tpr files 12/29/2012 12:18 AM GROMACS - 4.6
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
743 GROMACS Bug Closed Normal Angular momentum removal incorrect David van der Spoel 03/05/2012 11:27 AM GROMACS - 4.5.6
741 GROMACS Bug Closed Normal tpbconv can not read cpt file Berk Hess 06/29/2011 06:27 AM
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
713 GROMACS Bug Closed Normal MD with polarization does not work in parallel David van der Spoel 01/04/2012 01:21 PM
620 GROMACS Bug Closed Normal Total dipole in energy files is incorrect 12/28/2012 08:15 PM GROMACS - 4.6
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
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
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
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
181 GROMACS Bug Closed Normal Pressure scaling distorts dodecahedron boxes Erik Lindahl 02/18/2016 11:59 PM GROMACS - 3.3.1
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
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
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
69 GROMACS Bug Closed High x2top improvements David van der Spoel 08/20/2006 02:43 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
66 GROMACS Bug Closed High graph problem with distance restraints David van der Spoel 04/14/2007 03:24 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
60 GROMACS Bug Closed High genion mixes up ions David van der Spoel 03/30/2006 10:28 AM GROMACS - CVS
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
50 GROMACS Bug Closed High grompp -check14 SEGVs David van der Spoel 02/28/2006 09:51 AM GROMACS - 3.3
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
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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