Incorrect COM velocity correction with frozen atoms - Redmine #2553
The mass for COM removal groups includes the masses of frozen atoms,
when present. This leads to a too small velocity correction for the
non-frozen atoms.
Frozen atom (dimensions) should not contribute to the COM mass.
Relates to #2551
(from redmine: issue id 2553, created on 2018-06-12 by berkhess, closed on 2020-03-03)
- Relations:
- relates #3406 (closed)
- Changesets:
- Revision 3a93c3a8 by Paul Bauer on 2020-03-02T07:06:53Z:
Remove frozen atoms from VCM groups
Atoms are removed during preprocessing.
Also add release note missing for previous patch.
Fixes #2553
Change-Id: I4fd52d50a9ef3af4ed11f9b507902d4ac59ed487
- Revision e69b71f3 by Berk Hess on 2020-03-02T21:05:37Z:
Fix center of mass motion removal with frozen atoms
When frozen atoms were part of center of mass motion removal groups,
they would still contribute to the mass of those groups. This meant
that the COM velocity correction was (slightly) too small. Now
completely frozen atoms are removed from COM removal groups by grompp.
When atoms are only frozen along one or two dimensions and part of
a COM removal group, grompp now issues a warning.
Also fixed an nullptr or incorrect string buffer passed to warning()
with invalid freeze group dimension user input.
Fixes #2553
Change-Id: I20a03fea511e75a131cb27880acc1f4ee4a2bfb8