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Bug #1322

grompp warns about too many constraints with virtual sites

Added by Berk Hess over 4 years ago. Updated about 4 years ago.

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

grompp counts the constraints before removing constraints involving virtual sites. For small molecules this can lead to an invalid warning about more constraints than degrees of freedom.

Associated revisions

Revision b13af0d9 (diff)
Added by Berk Hess over 4 years ago

corrected grompp constraint/DOF warning with vsites

grompp now counts constraints after removing the ones with vsites.
Fixes #1322

Change-Id: I1f2b129fa5f4c5f56fea384f2749af833c92eabc

History

#1 Updated by Berk Hess over 4 years ago

  • Status changed from New to Resolved
  • % Done changed from 0 to 100

#2 Updated by Rossen Apostolov about 4 years ago

  • Status changed from Resolved to Closed

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