| commit | aeda168f4c64ab466e7f5b5dd0a4a6db8cdf54b6 | |
| author | Berk Hess <hess@kth.se> | |
| Tue, 22 Oct 2019 09:33:20 +0000 (22 11:33 +0200) | ||
| committer | Mark Abraham <mark.j.abraham@gmail.com> | |
| Tue, 22 Oct 2019 15:32:10 +0000 (22 17:32 +0200) | ||
| tree | 54aff5d2d92f2bf7952d80a38fa429e5c101838b | treesnapshot (tar.gz zip) |
| parent | c1fa4ad9b338819f29553bb5f62c926b1e1cf30b | commitdiff |
Require -ei for essential dynamics
Essential dynamics sampling was switching on by either the -ei
option or by ED information being present in the checkpoint file.
As this complicates initialization and we should not choose
algorithms based on a checkpoint, it is now only switched on
by the -ei option (but an mdp option is we actually want).
Change-Id: I6e0873a38ee42779d09f66ed7e55c6d1b8bf25da
Essential dynamics sampling was switching on by either the -ei
option or by ED information being present in the checkpoint file.
As this complicates initialization and we should not choose
algorithms based on a checkpoint, it is now only switched on
by the -ei option (but an mdp option is we actually want).
Change-Id: I6e0873a38ee42779d09f66ed7e55c6d1b8bf25da
| src/gromacs/mdrun/md.cpp | diffblobblamehistory | |
| src/gromacs/mdrun/runner.cpp | diffblobblamehistory |