| commit | 17967ef521ab9df97b59e6e71997f8cc69916e79 | |
| author | Berk Hess <hess@kth.se> | |
| Thu, 23 May 2019 08:27:03 +0000 (23 10:27 +0200) | ||
| committer | Mark Abraham <mark.j.abraham@gmail.com> | |
| Thu, 23 May 2019 13:50:45 +0000 (23 15:50 +0200) | ||
| tree | 6d9ad399e012f501275d294fbcb98fb98e6f90c5 | treesnapshot (tar.gz zip) |
| parent | de3a2cac7fbf57447fe078268366972b6f389845 | commitdiff |
Fix SHAKE dH/dlambda contributions
The constraint contributions to dH/dlambda would be incorrect
with more than one SHAKE block.
Refs #2434 abd #2879
Change-Id: I0cb30a9f61893ce57d76bac34e7352fe307efe4e
The constraint contributions to dH/dlambda would be incorrect
with more than one SHAKE block.
Refs #2434 abd #2879
Change-Id: I0cb30a9f61893ce57d76bac34e7352fe307efe4e
| src/gromacs/mdlib/shakef.cpp | diffblobblamehistory |