#DOF for temperature coupling incorrect when some atoms are not part of a COM removal group - Redmine #3406
grompp would, incorrectly, subtract 3 degrees of freedom for temperature
coupling for the group of atoms which is not part of a center of mass
motion removal grou This would not happen when there is no center of
mass motion removal at all.
So the only affected case is where COM removal is not applied to part of
the system.
(from redmine: issue id 3406, created on 2020-03-02 by berkhess, closed on 2020-03-03)
- Relations:
- relates #2553 (closed)
- Changesets:
- Revision f900fab2 by Berk Hess on 2020-03-02T18:15:13Z:
Fix nrdf with partial COMM removal
In the uncommon case where the center of mass motion is removed for
part of the system but not the whole system, the number of degrees
of freedom for the part without COMM removal would be incorrectly
lowered by 3.
Fixes #3406
Change-Id: I371bcfbbd6cf7ddddccb9234752128239bad356f