GROMACS development

09/19/2019

04:43 PM GROMACS Revision cf10dc63: Remove or update comments containing 'group scheme'

Change-Id: Ic2dea073b7cb2a9e3ed6dbb4fbeb14dfedd5cac3

09/16/2019

10:25 PM GROMACS Revision 5d25fd69: Add some cool quotes

Change-Id: Ib6a1565fb8cacf65523ec05e9fda52645d85a3de

09/06/2019

02:31 PM GROMACS Task #3079 (Closed): Restore TPI support in mdrun

TPI is no longer supported. There should be a release not and a note added to mdrun.

05/09/2019

06:01 PM GROMACS Task #2947: make an end to end test for membed

Is there a plan to introduce an integration test on membed once the bug is fixed?

04/16/2019

09:56 AM GROMACS Revision 102447a5: Die with helpful note in case of incorrect input to editconf with -conect

Previously editconf would give a cryptic error message
Assertion failed:
Condition: fio->xdr != nullptr
Implementatio...

04/15/2019

08:34 PM GROMACS Revision 9cc22661: fix formatting of editconf note

Change-Id: I628fc820a176fdc4b019e5819e6fa650842024d4

04/09/2019

05:49 PM GROMACS Bug #2922 (Rejected): mdrun confout puts box origin near zero

If I run editconf to move the location of the box with e.g. -translate or -rotate flags, the box will be correspondin...

11:29 AM GROMACS Bug #2920 (Rejected): grompp writes tpr value of nstcalcenergy different than mdp value

If you set nstcomm > nstcalcenergy, you will get a note that nstcomm is being set to nstcalcenergy. This will be refl...

04/07/2019

08:33 PM GROMACS Task #2723: Update mdrun-performance.rst to clearly express the nature of task

Sorry I will try to get to this soon. Helpful on this front was a conversation Christian and I had with the Scientifi...

01/20/2019

04:07 PM GROMACS Task #2727: Move non-analysis functions out of gmxana

Any script that currently uses make_ndx can trivially be updated by using the -on flag on select. There is a cost to ...