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(parent: 07f2d6a) | patch
Added check in grompp for shells and inputrec issues.
authorDavid van der Spoel <spoel@xray.bmc.uu.se>
Mon, 23 Jun 2014 08:42:00 +0000 (10:42 +0200)
committerGerrit Code Review <gerrit@gerrit.gromacs.org>
Tue, 24 Jun 2014 18:51:53 +0000 (20:51 +0200)
commit236439e4e440ea73690420436514ece658f48534
tree57a32c737fc453fc9be4151cf607e16f8ea6b616tree | snapshot
parent07f2d6a944a0059ce1acd15f1659574efe77c9d9commit | diff
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
src/kernel/grompp.c diff | blob | history
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