- 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...
- 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...
- 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.
- 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...
- 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...
- 10:45 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...
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