| commit | 921ec7cb9e8edbb3ff5fc3870d497d7bb016ae1a | |
| author | Berk Hess <hess@kth.se> | |
| Thu, 18 Aug 2016 20:40:48 +0000 (18 22:40 +0200) | ||
| committer | David van der Spoel <davidvanderspoel@gmail.com> | |
| Fri, 14 Oct 2016 17:53:12 +0000 (14 19:53 +0200) | ||
| tree | 119932c9182209175780f225bf26c638efde4e08 | treesnapshot (tar.gz zip) |
| parent | b6c91a3d32841cd111884f2a09d586f9987a04ca | commitdiff |
Apply Berendsen P-couple at nstpcouple steps
Berendsen pressure coupling was applied at step%nstpcouple=1. Since
there is no need for this, this is changed to step%nstpcouple=0.
This also simplifies the P-coupling management.
Note that this change prevents continuation from old checkpoint files
for Berendsen P-couple runs, since the step-1 pressure is removed.
Change-Id: I5e2e6b1a1d5cb347ebdd6c1a402b41280bedff68
Berendsen pressure coupling was applied at step%nstpcouple=1. Since
there is no need for this, this is changed to step%nstpcouple=0.
This also simplifies the P-coupling management.
Note that this change prevents continuation from old checkpoint files
for Berendsen P-couple runs, since the step-1 pressure is removed.
Change-Id: I5e2e6b1a1d5cb347ebdd6c1a402b41280bedff68