| commit | 236439e4e440ea73690420436514ece658f48534 | |
| author | David van der Spoel <spoel@xray.bmc.uu.se> | |
| Mon, 23 Jun 2014 08:42:00 +0000 (23 10:42 +0200) | ||
| committer | Gerrit Code Review <gerrit@gerrit.gromacs.org> | |
| Tue, 24 Jun 2014 18:51:53 +0000 (24 20:51 +0200) | ||
| tree | 57a32c737fc453fc9be4151cf607e16f8ea6b616 | treesnapshot (tar.gz zip) |
| parent | 07f2d6a944a0059ce1acd15f1659574efe77c9d9 | commitdiff |
Added check in grompp for shells and inputrec issues.
Some combinations of inputrec settings do not work with shells,
in particular nstcalcenergy > 1 or use of a twin range cutoff.
This is now checked for in grompp. Fixes #1376.
Change-Id: I4382bcf5231920b22c725a7cf8e7b4e17c2526d9
Some combinations of inputrec settings do not work with shells,
in particular nstcalcenergy > 1 or use of a twin range cutoff.
This is now checked for in grompp. Fixes #1376.
Change-Id: I4382bcf5231920b22c725a7cf8e7b4e17c2526d9
| src/kernel/grompp.c | diffblobblamehistory |