GROMACS development

06/22/2018

11:22 PM GROMACS Revision 4ed9d7b8: Update energy and trajectory frame types

Introduced new classes that may eventually replace t_enxframe and
t_trxframe. Currently only used in tests that compa...

06/21/2018

03:13 PM GROMACS Bug #2558 (Rejected): gmx polystat mis-uses nmol

Ah no, nmol wasn't being postincremented after a loop. BlockRanges will do a better job of this in master

03:11 PM GROMACS Bug #2558 (Rejected): gmx polystat mis-uses nmol

nmol is actually the number of entries in the molind array, which is one more than the number of molecules. Some of t...

06/20/2018

01:48 PM GROMACS Feature #2556 (New): make default selections suitable for DNA and RNA

At BioExcel Summer School, Ray Angana suggested that when make_ndx (and/or select) encounter DNA and RNA that they ge...

06/19/2018

09:02 AM GROMACS Wiki edit: Release_checklist (#13)

06/14/2018

02:02 PM GROMACS Revision 38eea667: Updated to prepare for 2018.3 release

Change-Id: I0c33fcbdfcc0010b5a13cbbc5503c6a95df751dc

01:57 PM GROMACS Wiki edit: Release_checklist (#12)

11:51 AM GROMACS Wiki edit: Release_checklist (#11)

11:39 AM GROMACS Task #2539: Support hwloc 2.x.x

GROMACS 2019 will support hwloc 1.x, and (once we get this working) also hwloc 2.x. So master branch will support bot...

10:50 AM GROMACS Bug #2487 (Closed): AWH covering detection delayed in certain cases