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Bug #2553

Incorrect COM velocity correction with frozen atoms

Added by Berk Hess about 1 year ago. Updated 7 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

History

#1 Updated by Berk Hess 7 months ago

  • Target version changed from 2019 to 2020

The best solution would be that grompp removes frozen atoms from the COM group. We could also instead generate an error when frozen atoms are part of a COM group.

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