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Bug #3406

#DOF for temperature coupling incorrect when some atoms are not part of a COM removal group

Added by Berk Hess 5 months ago. Updated 5 months ago.

Status:
Closed
Priority:
Normal
Assignee:
Category:
preprocessing (pdb2gmx,grompp)
Target version:
Affected version - extra info:
any version before 2020
Affected version:
Difficulty:
uncategorized
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Description

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 group. 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.


Related issues

Related to GROMACS - Bug #2553: Incorrect COM velocity correction with frozen atomsClosed

Associated revisions

Revision f900fab2 (diff)
Added by Berk Hess 5 months ago

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

History

#1 Updated by Berk Hess 5 months ago

  • Related to Bug #2553: Incorrect COM velocity correction with frozen atoms added

#2 Updated by Berk Hess 5 months ago

  • Status changed from In Progress to Fix uploaded

#3 Updated by Berk Hess 5 months ago

  • Status changed from Fix uploaded to Resolved

#4 Updated by Paul Bauer 5 months ago

  • Status changed from Resolved to Closed

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