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Project
Tracker
Status
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Subject
Assignee
Updated
Target version
1864
GROMACS
Feature
New
Normal
write tng files with energies
Magnus Lundborg
07/11/2016 08:00 PM
1498
GROMACS
Feature
New
Low
g_dipoles does not work properly with ionic systems
David van der Spoel
07/11/2016 08:11 PM
2060
GROMACS
Feature
New
Normal
Convert enum to enum class
10/17/2016 05:27 PM
1170
GROMACS
Task
New
Normal
mdlib reorganization
11/17/2016 03:47 PM
GROMACS - future
2132
GROMACS
Feature
New
Normal
Intermediate code for xvg handling
03/08/2017 05:12 PM
GROMACS - future
1854
GROMACS
Feature
New
Normal
Remove all cyclic dependencies
05/25/2017 08:34 AM
2052
GROMACS
Bug
New
Low
trjconv does not recognize periodic molecules
David van der Spoel
01/12/2018 11:05 AM
2568
GROMACS
Bug
New
Low
gmx editconf -rotate does not rotate the box
07/10/2018 10:27 AM
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
2545
GROMACS
Feature
New
Normal
Should grompp fix periodicity of input files?
David van der Spoel
10/03/2018 11:32 PM
GROMACS - future
1354
GROMACS
Bug
New
Normal
Constant acceleration NEMD is broken.
David van der Spoel
01/09/2019 04:42 PM
2068
GROMACS
Feature
New
Normal
Access to low level classes
03/02/2019 01:37 AM
GROMACS - future
2866
GROMACS
Feature
New
Normal
Alternative non-bonded potentials
David van der Spoel
03/05/2019 03:50 PM
GROMACS - future
2931
GROMACS
Feature
New
Normal
Tables in Verlet kernels
04/29/2019 12:01 PM
2034
GROMACS
Feature
New
Normal
Unit tests for bonded forces
David van der Spoel
06/29/2019 10:22 AM
GROMACS - future
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
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
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
2071
GROMACS
Task
In Progress
High
Low accuracy default settings yield incorrect liquid densities
Berk Hess
01/05/2018 03:32 PM
2111
GROMACS
Feature
In Progress
Normal
Implement Gaussian screening of electrostatics
02/23/2019 12:33 PM
2451
GROMACS
Feature
Resolved
Normal
Linear virtual sites with fixed distance
David van der Spoel
09/16/2019 01:15 PM
847
GROMACS
Bug
Rejected
Normal
tpbconv with index file can produce incorrect tpr files
12/29/2012 12:18 AM
GROMACS - 4.6
1592
GROMACS
Bug
Rejected
Low
Manual of trjconv is unclear about precision.
David van der Spoel
06/22/2015 06:13 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
1377
GROMACS
Feature
Feedback wanted
Low
Replica exchange if replicas not in ascendent T
David van der Spoel
06/23/2016 03:48 PM
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
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
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
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
69
GROMACS
Bug
Closed
High
x2top improvements
David van der Spoel
08/20/2006 02:43 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
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
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
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
103
GROMACS
Bug
Closed
High
Possible problems in g_sas
David van der Spoel
09/21/2007 02:02 PM
GROMACS - 3.3.1
206
GROMACS
Bug
Closed
Normal
Protein atom naming in pdb files incorrect
David van der Spoel
10/08/2008 02:38 AM
GROMACS - CVS
214
GROMACS
Bug
Closed
Normal
Configure fails in 64 bit
Erik Lindahl
10/08/2008 07:11 AM
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
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
434
GROMACS
Bug
Closed
Normal
pdb2gmx opens all rtp files
Erik Lindahl
06/14/2010 03:42 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
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
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
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
579
GROMACS
Bug
Closed
Normal
nstcalcenergy = -1 leads to wrong pressure
Erik Lindahl
10/05/2010 12:43 PM
GROMACS - 4.5.1
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