Bug #3441
Ewald surface-epsilon is incorrect
Affected version - extra info:
Affected version:
Difficulty:
uncategorized
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
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
Applied in changeset 2548c9e0ce93d295e10d953f10763f7700ea7d17.
Disable Ewald dipole correction without DD
Refs #3441
Change-Id: I492cd136b41e57b3e2198c1f0717177fb4d46a7c