| commit | bc16a24254b7072ddc476a7fa65ead4ffb007a9b | |
| author | Berk Hess <hess@kth.se> | |
| Fri, 9 Dec 2016 08:40:13 +0000 (9 09:40 +0100) | ||
| committer | Berk Hess <hess@kth.se> | |
| Tue, 14 Mar 2017 09:57:53 +0000 (14 10:57 +0100) | ||
| tree | b40ca3a35dd646c7cf626c52b88456d5c3da7420 | treesnapshot (tar.gz zip) |
| parent | 7373cf841e7471f8fe8f3b2634e97f87a7dc03d2 | commitdiff |
Make grompp -r obligatory with posres
With position restraints it would often occur that users accidentally
used equilibrated coordinates instead of the original coordinates
for position restraint coordinates due to grompp -r defaulting to -c.
Now -r always need to be supplied with position restraints, but using
the same file name as with -c will reproduce the old behavior.
Change-Id: Ie4d931897e155114d1162b329c9336627af39a45
With position restraints it would often occur that users accidentally
used equilibrated coordinates instead of the original coordinates
for position restraint coordinates due to grompp -r defaulting to -c.
Now -r always need to be supplied with position restraints, but using
the same file name as with -c will reproduce the old behavior.
Change-Id: Ie4d931897e155114d1162b329c9336627af39a45
| src/gromacs/gmxpreprocess/grompp.cpp | diffblobblamehistory | |
| src/programs/mdrun/tests/moduletest.cpp | diffblobblamehistory |