Ewald surface-epsilon is incorrect - Redmine #3441
The Ewald surface-epsilon correction term is incorrect when molecules
are broken over PBC.
It should be disabled in the 2020 release.
(from redmine: issue id 3441, created on 2020-03-11 by berkhess)
- Revision c4878aff by Berk Hess on 2020-03-17T07:47:33Z:
Disable Ewald dipole correction without DD Refs #3441 Change-Id: I492cd136b41e57b3e2198c1f0717177fb4d46a7c
- Revision 2548c9e0 by Berk Hess on 2020-03-18T22:04:44Z:
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