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(parent: c1fa4ad) | patch
Require -ei for essential dynamics
authorBerk Hess <hess@kth.se>
Tue, 22 Oct 2019 09:33:20 +0000 (11:33 +0200)
committerMark Abraham <mark.j.abraham@gmail.com>
Tue, 22 Oct 2019 15:32:10 +0000 (17:32 +0200)
commitaeda168f4c64ab466e7f5b5dd0a4a6db8cdf54b6
tree54aff5d2d92f2bf7952d80a38fa429e5c101838btree | snapshot
parentc1fa4ad9b338819f29553bb5f62c926b1e1cf30bcommit | diff
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
src/gromacs/mdrun/md.cpp diff | blob | history
src/gromacs/mdrun/runner.cpp diff | blob | history
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