PBC issue with orientation restraints and the Verlet scheme - Redmine #2228
With the Verlet cut-off scheme molecules are not whole during the force
calculation, whereas this is required for the fitting with orientation
restraints. This will cause issues when part of a molecule moves over
the boundary of the unit cell. Without time and ensemble averaging this
would not affects the potential and forces, only the eigenvectors
printed in the log file.
Note that this in practice this likely did not cause issues, since
orientation restraints do not work correctly with OpenMP, which is used
by default with the Verlet cut-off scheme.
(from redmine: issue id 2228, created on 2017-08-08 by berkhess, closed on 2017-12-11)
- Changesets:
- Revision 899b4c2e by Berk Hess on 2017-08-15T20:35:39Z:
Use graph with orientation restraints
With the Verlet cut-off scheme by default molecules are not made whole.
Now they are made whole when orientation restraints are used.
Added checks and assertions for correct PBC treatment with orientation
restraints.
Fixes #2228.
Change-Id: Ib33294cb9b0b0d131b0c385c001b7cb73c006ba9