| commit | b49a93ecace8c2cdffca532a8596fc7ffcabf1ec | |
| author | Berk Hess <hess@kth.se> | |
| Thu, 30 Aug 2018 12:20:24 +0000 (30 14:20 +0200) | ||
| committer | Paul Bauer <paul.bauer.q@gmail.com> | |
| Wed, 26 Sep 2018 16:03:57 +0000 (26 18:03 +0200) | ||
| tree | 3bf2c17e1eb8293cebba5be4b53f804423fbd597 | treesnapshot (tar.gz zip) |
| parent | 86b081a7d171baaf7f84e0eafe1ce4c5b0a240a8 | commitdiff |
Support atom groups in nbnxn_search
When atoms groups are use in the pair search instead of atoms,
the atoms can be slightly outside the grid. This change takes
that into account for distance checks. The actual gridding of
atom groups instead of atoms is in a separate change.
Change-Id: Icf3a4a3a422f0d9ad0ab74e3ceeff2e7da791ca5
When atoms groups are use in the pair search instead of atoms,
the atoms can be slightly outside the grid. This change takes
that into account for distance checks. The actual gridding of
atom groups instead of atoms is in a separate change.
Change-Id: Icf3a4a3a422f0d9ad0ab74e3ceeff2e7da791ca5
| src/gromacs/mdlib/nbnxn_grid.cpp | diffblobblamehistory | |
| src/gromacs/mdlib/nbnxn_internal.h | diffblobblamehistory | |
| src/gromacs/mdlib/nbnxn_search.cpp | diffblobblamehistory |