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Bug #2553

Incorrect COM velocity correction with frozen atoms

Added by Berk Hess 4 months ago.

Status:
Accepted
Priority:
Normal
Assignee:
Category:
mdrun
Target version:
Affected version - extra info:
ant version of gromacs up to 2018
Affected version:
Difficulty:
uncategorized
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Description

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

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