| commit | 1113f056319750c05503c4b965e49b5eb0bd85c1 | |
| author | Viacheslav Bolnykh <bolnykh@gmail.com> | |
| Fri, 5 Jan 2018 17:16:44 +0000 (5 18:16 +0100) | ||
| committer | Mark Abraham <mark.j.abraham@gmail.com> | |
| Fri, 12 Oct 2018 08:34:43 +0000 (12 10:34 +0200) | ||
| tree | 3d0c4a157650d6b6fde1a1bb7183199b886f8821 | treesnapshot (tar.gz zip) |
| parent | 6f025f6e954959606e889abbee0617dce7bdaca6 | commitdiff |
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 and parallel
parts of the code
Fixes #2309
Change-Id: I35073ad69752e22968c0e2821e2fdf9f0c465b2a
Implemented MiMiC integrator along with the generation of
inter-molecular exclusion lists for QM atoms both in serial and parallel
parts of the code
Fixes #2309
Change-Id: I35073ad69752e22968c0e2821e2fdf9f0c465b2a
34 files changed: