| commit | 78a3d3f0aaa25bdf0a9ceda4460a92553c3ad355 | |
| author | Berk Hess <hess@kth.se> | |
| Thu, 2 Jun 2016 12:21:41 +0000 (2 14:21 +0200) | ||
| committer | Erik Lindahl <erik.lindahl@gmail.com> | |
| Fri, 3 Jun 2016 07:58:22 +0000 (3 09:58 +0200) | ||
| tree | 0dccca74ad59f53b8a044bf730b1dccc9990aae4 | treesnapshot (tar.gz zip) |
| parent | 0bf91807dcae3567dd65ccf29c1d15653f334951 | commitdiff |
Handle partially frozen and constrained atoms
Atoms frozen along some, but not all dimensions would still be moved
along all dimensions by constraints. Now such dimensions are frozen.
Note that the initial configuration might not obey the constraints,
which leads to conflicting demands of freezing and constraining.
Partially frozen atoms in the initial configuration will still be
constrained along all dimensions (but will be frozen during the run).
Fixes #1960.
Change-Id: Ic4d43a2840fabc084aec4237abf6a589eaa72f37
Atoms frozen along some, but not all dimensions would still be moved
along all dimensions by constraints. Now such dimensions are frozen.
Note that the initial configuration might not obey the constraints,
which leads to conflicting demands of freezing and constraining.
Partially frozen atoms in the initial configuration will still be
constrained along all dimensions (but will be frozen during the run).
Fixes #1960.
Change-Id: Ic4d43a2840fabc084aec4237abf6a589eaa72f37
| src/gromacs/mdlib/mdatom.cpp | diffblobblamehistory | |
| src/gromacs/mdlib/update.cpp | diffblobblamehistory |