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Bug #1155

Enforced rotation potential is not evaluated with Verlet cut-off scheme

Added by Carsten Kutzner over 4 years ago. Updated about 4 years ago.

Status:
Closed
Priority:
Normal
Category:
mdrun
Target version:
Affected version - extra info:
4.6
Affected version:
Difficulty:
uncategorized
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Description

If one uses the Verlet cut-off scheme in combination with a rotation potential, the calculation of the latter is silently ignored. The enforced rotation module is initialized but a call to do_rotation is missing in the Verlet force routine.

Associated revisions

Revision d13fc483 (diff)
Added by Carsten Kutzner about 4 years ago

Evaluate enforced rotation potenial with Verlet, fixes #1155

Change-Id: I6231a9a6cd9cd4004d53b721922e5d9298af76a2

Revision 5cbf3915 (diff)
Added by Carsten Kutzner about 4 years ago

Evaluate enforced rotation potenial with Verlet, fixes #1155

Change-Id: I6231a9a6cd9cd4004d53b721922e5d9298af76a2

History

#1 Updated by Carsten Kutzner over 4 years ago

  • Category set to mdrun
  • Target version changed from 4.6.1 to 4.6.2
  • % Done changed from 0 to 80

#2 Updated by Carsten Kutzner about 4 years ago

  • Status changed from New to Resolved
  • % Done changed from 80 to 100

#5 Updated by Mark Abraham about 4 years ago

  • Status changed from Resolved to Closed
  • Affected version set to 4.6.1

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