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Bug #3441

Ewald surface-epsilon is incorrect

Added by Berk Hess 11 months ago. Updated 10 months ago.

Status:
Resolved
Priority:
Normal
Assignee:
Berk Hess
Category:
mdrun
Target version:
2020.2
Affected version - extra info:
Affected version:
2020.1
Difficulty:
uncategorized
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Description

The Ewald surface-epsilon correction term is incorrect when molecules are broken over PBC.
It should be disabled in the 2020 release.

Associated revisions

Revision c4878aff (diff)
Added by Berk Hess 10 months ago

Disable Ewald dipole correction without DD

Refs #3441

Change-Id: I492cd136b41e57b3e2198c1f0717177fb4d46a7c

Revision 2548c9e0 (diff)
Added by Berk Hess 10 months ago

Use WholeMoleculeTransform for orires and epsilon-surface

Remove direct use of the graph from the orientation restraint
and Ewald epsilon-surface term code by passing in whole molecules
created by the WholeMolecules class.
Since this was the only remaining use of graph in do_force(),
it can now be removed.

Also enabled the epsilon-surface mdrun-test.

Fixes #3441

Change-Id: Idfec6508c6dfd9e1a656cf23613ede3793794901

History

#1 Updated by Berk Hess 10 months ago

  • Status changed from Accepted to Resolved

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