Project

General

Profile

Bug #3441

Ewald surface-epsilon is incorrect

Added by Berk Hess 3 months ago. Updated 2 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
Close

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 2 months ago

Disable Ewald dipole correction without DD

Refs #3441

Change-Id: I492cd136b41e57b3e2198c1f0717177fb4d46a7c

Revision 2548c9e0 (diff)
Added by Berk Hess 2 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 2 months ago

  • Status changed from Accepted to Resolved

Also available in: Atom PDF