| commit | d0799464c417981b2e2e3289d99e86d9a4980cac | |
| author | Berk Hess <hess@kth.se> | |
| Mon, 1 Feb 2016 12:40:51 +0000 (1 13:40 +0100) | ||
| committer | Gerrit Code Review <gerrit@gerrit.gromacs.org> | |
| Wed, 3 Feb 2016 12:42:29 +0000 (3 13:42 +0100) | ||
| tree | e080222319baab33536a974e9d70897ebe4e7391 | treesnapshot (tar.gz zip) |
| parent | d0071abfbebdc0a14c184707acf09737f4c4c832 | commitdiff |
Fix mdrun removing Verlet buffer with EM
With energy minimization, grompp by default adds a Verlet buffer
of 5% to rlist, but mdrun erroneously removed this.
Added checks to prevent future misuse of calc_verlet_buffer_size.
Fixes #1896.
Change-Id: I4d16d48857494ebc6240842ed04571562de771b6
With energy minimization, grompp by default adds a Verlet buffer
of 5% to rlist, but mdrun erroneously removed this.
Added checks to prevent future misuse of calc_verlet_buffer_size.
Fixes #1896.
Change-Id: I4d16d48857494ebc6240842ed04571562de771b6
| src/gromacs/mdlib/calc_verletbuf.c | diffblobblamehistory | |
| src/programs/mdrun/runner.cpp | diffblobblamehistory |