| commit | 3e3c2ea09efd818c1c60694359b91906958b47cf | |
| author | Berk Hess <hess@kth.se> | |
| Thu, 27 Jul 2017 20:09:30 +0000 (27 22:09 +0200) | ||
| committer | Kasson <kasson@gmail.com> | |
| Thu, 3 Aug 2017 14:09:16 +0000 (3 16:09 +0200) | ||
| tree | cb053ba348e0474bdeb575c1f8b24c42e8c055f6 | treesnapshot (tar.gz zip) |
| parent | 4b55c75185a7df4641ab784dc007bdbf883c9354 | commitdiff |
Fix orientation restraint reference
The resetting of the COM of the molecule with orientation restraints
for fitting to the reference structure was done with the COM of the
reference structure instead of the instantaneous structure. This does
not affect the restraining (unless ensemble averaging is used), only
the printed orientation tensor.
Fixes #2219.
Change-Id: I4984ee7f64780a5c3850feb4bfe4a624afd5cec7
The resetting of the COM of the molecule with orientation restraints
for fitting to the reference structure was done with the COM of the
reference structure instead of the instantaneous structure. This does
not affect the restraining (unless ensemble averaging is used), only
the printed orientation tensor.
Fixes #2219.
Change-Id: I4984ee7f64780a5c3850feb4bfe4a624afd5cec7
| src/gromacs/listed-forces/orires.cpp | diffblobblamehistory |