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)* * Changesets: * Revision c4878aff69823f930363566409f9f6a5bc7bcaf5 by Berk Hess on 2020-03-17T07:47:33Z: ``` Disable Ewald dipole correction without DD Refs #3441 Change-Id: I492cd136b41e57b3e2198c1f0717177fb4d46a7c ``` * Revision 2548c9e0ce93d295e10d953f10763f7700ea7d17 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 ```
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