| commit | 13f60c8aa0ba2fd60fe2f2e57b480ec93a9a0539 | |
| author | Berk Hess <hess@kth.se> | |
| Fri, 8 Feb 2019 09:57:48 +0000 (8 10:57 +0100) | ||
| committer | Mark Abraham <mark.j.abraham@gmail.com> | |
| Sat, 9 Feb 2019 13:17:32 +0000 (9 14:17 +0100) | ||
| tree | 194957711d7026ca333cec991391f03acbf4ab9a | treesnapshot (tar.gz zip) |
| parent | e9e62337318629b30e498d665a863011fc8e397d | commitdiff |
Disallow rerun with perturbed masses or constraints
Since rerun no longer integrates, free-energy contributions due to
changing masses and constraints are no longer computed. Now rerun
exits with a fatal error when such a system is provided.
Fixes #2849
Change-Id: Ic1550fce22f68c573b52d6895e1e61398b671e51
Since rerun no longer integrates, free-energy contributions due to
changing masses and constraints are no longer computed. Now rerun
exits with a fatal error when such a system is provided.
Fixes #2849
Change-Id: Ic1550fce22f68c573b52d6895e1e61398b671e51