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Bug #2551

COM motion removal moves frozen atoms

Added by Berk Hess over 1 year ago. Updated over 1 year ago.

Status:
Closed
Priority:
Normal
Assignee:
Category:
mdrun
Target version:
Affected version - extra info:
Affected version:
Difficulty:
uncategorized
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Description

Due to optimizations in the integrator in release-2018, COM removal velocity corrections could lead to accumulation of velocity of particles that should be frozen.
This is related to #2542

Associated revisions

Revision 1645a388 (diff)
Added by Berk Hess over 1 year ago

Avoid COM removal moving frozen atoms

Fixes #2551
Refs #2542

Change-Id: Ifd7523661248594cce7329dfd86e814b78c9c32c

History

#1 Updated by Gerrit Code Review Bot over 1 year ago

Gerrit received a related patchset '1' for Issue #2551.
Uploader: Berk Hess ()
Change-Id: gromacs~release-2018~Ifd7523661248594cce7329dfd86e814b78c9c32c
Gerrit URL: https://gerrit.gromacs.org/7982

#2 Updated by Berk Hess over 1 year ago

  • Status changed from In Progress to Fix uploaded

I uploaded a fix to gerrit: https://gerrit.gromacs.org/#/c/7974/
Please test.

#3 Updated by Berk Hess over 1 year ago

I tested this on your input and it fixes the issue.

#4 Updated by Berk Hess over 1 year ago

  • Status changed from Fix uploaded to Resolved

#5 Updated by Mark Abraham over 1 year ago

  • Status changed from Resolved to Closed

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