Search found 1 match

by Thomas Markland
Thu Nov 27, 2014 11:04 pm
Forum: OpenMM
Topic: Constraints in RPMD Integrator
Replies: 4
Views: 860

Re: Constraints in RPMD Integrator

It is definitely not that this is not do-able (we have been doing PIMD/RPMD with constraints for the last decade and it has been done before that). The main thing is that it was not a priority in the initial implementation. One could add it to the feature requests for the RPMD/PIMD integrator.