GROMACS development

06/14/2018

10:46 AM GROMACS Revision dc9f1fe6: Changed documentation on common errors during minimization

Fixed title of non-converged minimization in common errors to reflect actual error
Added section on non-finite force...

06/13/2018

04:48 PM GROMACS Task #2539: Support hwloc 2.x.x

I'm working on it, yes.

06/06/2018

12:53 PM GROMACS Revision eaced51e: Added to PME on GPU information in mdrun performance

Added -pme to glossary
Moved and modified a previous mdrun with GPU example to follow
a more logical progression - f...

06/01/2018

01:51 PM GROMACS Revision f2df4657: Cosmetic fixes to mdp documentation

Mostly grammar/tense/linking
Added specific mentions of .trr and .xtc file extensions in output control
Properly fo...

05/31/2018

09:12 PM GROMACS Task #2539 (New): Support hwloc 2.x.x

hwloc versions 2.0.0 and up (current stable release is 2.0.1) have some API changes that need to be addressed, for ex...

05/23/2018

02:39 AM GROMACS Revision cc92b3d0: Removed "XXX non-matching atom names" Martini statement.

The current statement is that atom renaming in grompp is part of the
accepted workflow, and so the above error can be...

05/22/2018

05:26 PM GROMACS Revision 71e5ee39: Cosmetic documentation changes

Fixed some broken links
Spelling errors/tense errors/grammar
Change-Id: Ie83e36a46cda2f686098e4e88f0acf13faf2e5cd

01:23 PM GROMACS Revision 106a882f: Minor fixes to mdrun performance documentation

In "Examples for mdrun on one node," third example description, the respective number
of thread-mpi ranks and OpenMP ...

05/09/2018

08:57 PM GROMACS Task #2501 (New): Documentation section on log file contents

Users could benefit from an up to date detailed walkthrough of the contents of a log file, including how to interpret...