GROMACS development

11/29/2018

09:15 PM GROMACS Feature #2691 (Resolved): MiMiC needs reference documentation

Applied in changeset commit:c01282f3e2a587f131dca0bda867111ab42817e7.

09:01 PM GROMACS Revision c01282f3: Added reference-manual entry for MiMiC

Added the documentation entry describing the way to set up
and run the QM/MM simulation with MiMiC, plus cross refere...

11/28/2018

12:18 PM GROMACS Feature #2691: MiMiC needs reference documentation

Mark Abraham wrote:
> I have reminded Slava and Emiliano again
Sorry, I have not seen notifications about this is...

12:15 PM GROMACS Feature #2780 (Closed): Add documentation for MiMiC QM/MM interface

Currently the patch with MiMiC code documents only the .mdp file entries without describing how to actually run the s...

11/11/2018

02:30 PM GROMACS Bug #2753 (Resolved): Segmentation fault in MiMiC parallel runs with Intel MPI

Applied in changeset commit:fafc54e122a253284272127c8d5e6573ca0d1b7e.

08:06 AM GROMACS Revision fafc54e1: Fixing segfault in parallel MiMiC QM/MM runs

Removed unnecessary copy of coordinate array from global state to
the local one that was causing memory corruption.
...

11/09/2018

05:34 PM GROMACS Bug #2753 (Closed): Segmentation fault in MiMiC parallel runs with Intel MPI

Currently GROMACS running a MiMiC QM/MM simulation crashes if runs with domain decomposition. This is caused by incor...

10/13/2018

09:54 PM GROMACS Revision dc253ae1: Updated name of intemolecular exclusions function

A follow-up commit for change I35073ad69752e22968c0e2821e2fdf9f0c465b2a
changes names as it was suggested in the revi...

10/12/2018

10:45 AM GROMACS Feature #2309 (Resolved): Implement MiMiC QM/MM workflow in the GROMACS core

Applied in changeset commit:1113f056319750c05503c4b965e49b5eb0bd85c1.

10:34 AM GROMACS Revision 1113f056: Implemented QM/MM workflow inside core GROMACS

Implemented MiMiC integrator along with the generation of
inter-molecular exclusion lists for QM atoms both in serial...