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# Project Tracker Status Priority Subject Assignee Updated Target version
2866GROMACSFeatureNewNormalAlternative non-bonded potentialsDavid van der Spoel03/05/2019 03:50 PMGROMACS - future
2862GROMACSBugIn ProgressNormalDivision by zero in restrained dihedrals04/01/2019 11:53 AMGROMACS - 2020
2844GROMACSBugClosedHighTest SEGV with -DGMX_DOUBLE due to LAPACKDavid van der Spoel02/05/2019 07:01 PMGROMACS - 2020
2843GROMACSBugClosedNormalBuilding with GMX_BUILD_OWN_FFTW 01/28/2019 04:38 PMGROMACS - 2020
2815GROMACSBugClosedNormalgmx msd -mol brokenDavid van der Spoel12/26/2018 11:39 AMGROMACS - 2020
2795GROMACSTaskNewNormalIncorporate regressiontests into core gromacs02/13/2019 08:17 PMGROMACS - 2020
2774GROMACSFeatureNewNormalRefactor shell code into its own integratorDavid van der Spoel03/29/2019 05:20 PMGROMACS - 2020
2771GROMACSTaskNewNormalSize independent Hessian for normal mode analysis12/08/2018 08:06 PMGROMACS - 2020
2720GROMACSBugClosedNormalNormal-mode analysis with vsites or shells works for first molecule of each type only11/28/2018 03:33 PM
2641GROMACSBugClosedNormalPossible l-bfgs improvementsDavid van der Spoel04/05/2019 04:27 PMGROMACS - 2019.2
2568GROMACSBugNewLowgmx editconf -rotate does not rotate the box07/10/2018 10:27 AMGROMACS - future
2545GROMACSFeatureNewNormalShould grompp fix periodicity of input files?David van der Spoel10/03/2018 11:32 PMGROMACS - future
2544GROMACSBugNewNormalgmx rmsf does not fix periodicity in reference structureDavid van der Spoel08/21/2018 10:36 AMGROMACS - future
2451GROMACSFeatureClosedNormalLinear virtual sites with fixed distanceDavid van der Spoel11/08/2018 07:59 AM
2444GROMACSBugRejectedNormalEneergy minimization crashes due to vsitesDavid van der Spoel03/13/2018 02:03 PMGROMACS - 2018.1
2272GROMACSFeatureClosedLowpdb2gmx does not accept tips3p as a water modelDavid van der Spoel11/28/2017 05:59 PMGROMACS - 2018
2132GROMACSFeatureNewNormalIntermediate code for xvg handling03/08/2017 05:12 PMGROMACS - future
2119GROMACSBugClosedNormalgmx solvate -shell does not add anythingDavid van der Spoel12/11/2017 12:17 PM
2111GROMACSFeatureIn ProgressNormalImplement Gaussian screening of electrostatics02/23/2019 12:33 PM
2071GROMACSTaskIn ProgressHighLow accuracy default settings yield incorrect liquid densitiesBerk Hess01/05/2018 03:32 PM
2068GROMACSFeatureNewNormalAccess to low level classes03/02/2019 01:37 AMGROMACS - future
2060GROMACSFeatureNewNormalConvert enum to enum class10/17/2016 05:27 PM
2052GROMACSBugNewLowtrjconv does not recognize periodic moleculesDavid van der Spoel01/12/2018 11:05 AM
2036GROMACSFeatureClosedNormalgmx solvate should work with molecules08/23/2016 03:25 PMGROMACS - 2018
2034GROMACSFeatureNewNormalUnit tests for bonded forcesDavid van der Spoel01/02/2019 11:45 PMGROMACS - future
2019GROMACSBugClosedLowgmx velacc lacking documentationDavid van der Spoel12/14/2017 10:27 PM
2011GROMACSBugClosedLowgmx clustsize -mol ignores index fileDavid van der Spoel12/31/2017 05:00 PM
1996GROMACSBugClosedNormalgmx dos does not work at allDavid van der Spoel06/27/2016 07:27 PMGROMACS - 5.1.3
1884GROMACSBugClosedNormalgmx_output_env_t not visible from trajectoryanalysis modulesDavid van der Spoel12/28/2015 06:16 PMGROMACS - 5.1.2
1864GROMACSFeatureNewNormalwrite tng files with energiesMagnus Lundborg07/11/2016 08:00 PM
1863GROMACSFeatureClosedNormalwrite tng files with velocities from mdrunMagnus Lundborg07/11/2016 08:01 PMGROMACS - 2016
1860GROMACSBugClosedNormalconvert-tpr messes up gmx_mtop_t structureDavid van der Spoel11/24/2015 06:22 PMGROMACS - 5.1.2
1859GROMACSBugClosedNormalmake_ndx does not workDavid van der Spoel01/12/2016 04:23 PMGROMACS - 5.1.2
1854GROMACSFeatureNewNormalRemove all cyclic dependencies05/25/2017 08:34 AM
1837GROMACSFeatureClosedHighDesign of new table classesDavid van der Spoel03/17/2018 12:31 AM
1791GROMACSBugClosedNormalSpurious interactions that should not be there / Table routines work with 1/r leading to NaN.David van der Spoel07/11/2016 08:34 PM
1645GROMACSBugClosedNormalDifference in energy with Verlet scheme due to PME dipole correctionDavid van der Spoel06/22/2015 06:03 PMGROMACS - 4.6.8
1630GROMACSBugClosedNormalgrompp allows to specify vdwtype = PME and dispcorr != noDavid van der Spoel10/24/2014 02:32 PMGROMACS - 5.0.3
1592GROMACSBugRejectedLowManual of trjconv is unclear about precision.David van der Spoel06/22/2015 06:13 AM
1564GROMACSFeatureClosedLowg_gyrate help text and manual is confusingDavid van der Spoel07/11/2016 07:47 PMGROMACS - 5.0.7
1524GROMACSFeatureClosedLowMore uniform options to programs.David van der Spoel08/17/2016 02:25 PM
1510GROMACSBugClosedNormalgmx check and gmx dump do not work for tng filesMagnus Lundborg07/15/2014 06:45 AMGROMACS - 5.0
1502GROMACSBugClosedNormaltrjconv incorrect tng defaultsMagnus Lundborg06/05/2014 04:48 PMGROMACS - 5.0
1498GROMACSFeatureNewLowg_dipoles does not work properly with ionic systemsDavid van der Spoel07/11/2016 08:11 PM
1473GROMACSBugClosedNormalgmx energy -driftcorr broken.David van der Spoel07/11/2016 07:48 PM
1469GROMACSBugClosedNormalsizeof call generates compilation error in src/gromacs/simd/impl_x86_sse2/impl_x86_sse2.hErik Lindahl04/03/2014 07:36 PMGROMACS - 5.0
1395GROMACSBugClosedNormalrtp errors gromos and oplsDavid van der Spoel06/24/2014 08:29 PMGROMACS - 4.6.6
1377GROMACSFeatureFeedback wantedLowReplica exchange if replicas not in ascendent TDavid van der Spoel06/23/2016 03:48 PM
1354GROMACSBugNewNormalConstant acceleration NEMD is broken.David van der Spoel01/09/2019 04:42 PM
1345GROMACSTaskClosedLowCharmm - CMAP weirdness in gromppErik Lindahl07/15/2014 06:42 AMGROMACS - 5.0
1343GROMACSBugClosedNormalvsiten particles are not integratedBerk Hess09/29/2013 03:53 PMGROMACS - 5.0
1272GROMACSBugClosedNormalEnergy minimization with domain decomposition crashesBerk Hess06/16/2015 11:50 PM
1249GROMACSBugClosedNormalno-PBC no-cutoff is broken with SIMD group kernels in 4.6.1Erik Lindahl03/04/2015 10:47 PMGROMACS - 4.6.x
1183GROMACSBugClosedNormalg_mindist -pi bug with triclinic boxesDavid van der Spoel12/16/2013 05:40 PMGROMACS - 4.5.7
1170GROMACSTaskNewNormalmdlib reorganization11/17/2016 03:47 PMGROMACS - future
1156GROMACSBugClosedNormalmdrun -nt > 1 crashes with old tprMichael Shirts12/16/2013 05:39 PMGROMACS - 4.6.1
972GROMACSBugClosedNormalg_hbond crashes with openmp and -acDavid van der Spoel11/11/2012 02:01 PMGROMACS - 4.5.6
901GROMACSBugClosedNormalDispersion correction incorrect with energy minimizationBerk Hess04/26/2012 08:27 PMGROMACS - 4.5.6
900GROMACSBugClosedHighcrash in OpenMP code.Berk Hess06/23/2012 06:46 PMGROMACS - 4.6
879GROMACSFeatureClosedLowNormal modes with vsites and/or shells does not workDavid van der Spoel07/11/2016 08:28 PMGROMACS - 2016
847GROMACSBugRejectedNormaltpbconv with index file can produce incorrect tpr files12/29/2012 12:18 AMGROMACS - 4.6
846GROMACSFeatureClosedLowWarning messages should be added to programs reducing the precision of coordinates/velocities etc.David van der Spoel07/11/2016 08:44 PM
743GROMACSBugClosedNormalAngular momentum removal incorrectDavid van der Spoel03/05/2012 11:27 AMGROMACS - 4.5.6
741GROMACSBugClosedNormaltpbconv can not read cpt fileBerk Hess06/29/2011 06:27 AM
720GROMACSFeatureAcceptedLowpermit pdb2gmx to choose a kind of HIS based on proton position11/17/2016 03:51 PMGROMACS - future
713GROMACSBugClosedNormalMD with polarization does not work in parallelDavid van der Spoel01/04/2012 01:21 PM
620GROMACSBugClosedNormalTotal dipole in energy files is incorrect12/28/2012 08:15 PMGROMACS - 4.6
608GROMACSBugClosedNormalMolecules with large charge groups give wrong neighborlistDavid van der Spoel11/02/2010 06:18 PMGROMACS - 4.0.7
579GROMACSBugClosedNormalnstcalcenergy = -1 leads to wrong pressureErik Lindahl10/05/2010 12:43 PMGROMACS - 4.5.1
564GROMACSBugClosedNormalg_dipoles has a memory holeDavid van der Spoel09/20/2010 01:51 PMGROMACS - 4.5.1
523GROMACSBugClosedNormalg_rms gives nonsense values when the number of atoms differs between tpr and xtcDavid van der Spoel08/31/2010 12:06 PMGROMACS - CVS
520GROMACSBugClosedNormalEditconf with index can not do other thingsDavid van der Spoel08/31/2010 10:42 AMGROMACS - CVS
440GROMACSBugClosedNormalDouble precision man pages are installed as program_d.1David van der Spoel09/01/2010 10:22 PMGROMACS - CVS
434GROMACSBugClosedNormalpdb2gmx opens all rtp filesErik Lindahl06/14/2010 03:42 PMGROMACS - CVS
274GROMACSBugClosedNormalCrashes in mdrun with DD code, not sequentialBerk Hess01/06/2009 03:35 PMGROMACS - 4.0_rc1
224GROMACSBugClosedNormalgrompp does not process encads topologies correctlyErik Lindahl10/08/2008 05:40 PMGROMACS - 4.0_rc1
214GROMACSBugClosedNormalConfigure fails in 64 bitErik Lindahl10/08/2008 07:11 AMGROMACS - 4.0_rc1
206GROMACSBugClosedNormalProtein atom naming in pdb files incorrectDavid van der Spoel10/08/2008 02:38 AMGROMACS - CVS
181GROMACSBugClosedNormalPressure scaling distorts dodecahedron boxesErik Lindahl02/18/2016 11:59 PMGROMACS - 3.3.1
103GROMACSBugClosedHighPossible problems in g_sasDavid van der Spoel09/21/2007 02:02 PMGROMACS - 3.3.1
85GROMACSBugClosedHighmdrun with PME gives different results with MPIDavid van der Spoel09/11/2007 12:07 PMGROMACS - 3.3.1
80GROMACSBugClosedHighbug in avcsix calculation for dispersion correctionDavid van der Spoel05/11/2006 08:43 AMGROMACS - 3.3.1
71GROMACSBugClosedHighgrompp takes excessive time for large systemsDavid van der Spoel07/21/2007 03:11 PMGROMACS - 3.3.1
69GROMACSBugClosedHighx2top improvementsDavid van der Spoel08/20/2006 02:43 PMGROMACS - 3.3.1
67GROMACSBugClosedHighg_rdf has GROMOS atom names hardocodedDavid van der Spoel08/21/2006 01:28 PMGROMACS - 3.3.1
66GROMACSBugClosedHighgraph problem with distance restraintsDavid van der Spoel04/14/2007 03:24 PMGROMACS - 3.3.1
63GROMACSBugClosedHigheneconv produces NaNDavid van der Spoel08/21/2006 01:09 PMGROMACS - 3.3
60GROMACSBugClosedHighgenion mixes up ionsDavid van der Spoel03/30/2006 10:28 AMGROMACS - CVS
53GROMACSBugClosedHighAngle definitions maybe wrong in g_chiDavid van der Spoel04/02/2006 05:11 PMGROMACS - 3.3
50GROMACSBugClosedHighgrompp -check14 SEGVsDavid van der Spoel02/28/2006 09:51 AMGROMACS - 3.3
45GROMACSBugClosedHighpdb2gmx crashes when force field files in workdirDavid van der Spoel02/28/2006 01:58 PMGROMACS - 3.3
7GROMACSBugClosedHighEnvironment variable IAMCOOL crashes program luckDavid van der Spoel09/05/2005 05:39 PMGROMACS - 3.3_rc1
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