| commit | 483a7a112f7a2b5e1b87534280d5a77e90fdecd9 | |
| author | Berk Hess <hess@kth.se> | |
| Wed, 9 Nov 2016 21:25:53 +0000 (9 22:25 +0100) | ||
| committer | Mark Abraham <mark.j.abraham@gmail.com> | |
| Tue, 7 Feb 2017 10:37:31 +0000 (7 11:37 +0100) | ||
| tree | 94a9900277d763b0d72e480e25a5898d04553e36 | treesnapshot (tar.gz zip) |
| parent | 76c943d10fd6639383fb2385ac71798908f091e4 | commitdiff |
Add mdp option check with decoupled modes
When atoms involved in an angle with constrained bonds have very
different masses, there can be very weakly coupled dynamics modes.
Default mdp settings are often not sufficiently accurate to obtain
equipartitioning. This change adds a grompp check for this issue.
Part of #2071.
Change-Id: I64323154c38abe23b8d38d9d539d2a713a5c35e0
When atoms involved in an angle with constrained bonds have very
different masses, there can be very weakly coupled dynamics modes.
Default mdp settings are often not sufficiently accurate to obtain
equipartitioning. This change adds a grompp check for this issue.
Part of #2071.
Change-Id: I64323154c38abe23b8d38d9d539d2a713a5c35e0
| src/gromacs/gmxpreprocess/grompp.cpp | diffblobblamehistory |