Change the way we deal with avoiding errors when changing number of exclusions

Open jchodera opened this issue 12 years ago • 3 comments

See this thread: https://github.com/SimTk/openmm/issues/252#issuecomment-31068452

For any exceptions/exclusions that may change during the constant-pH simulation, we should set chargeProd and epsilon to be non-zero before creating the context, and then set them back to whatever value we like.

Dec 21 '13 18:12 jchodera

How are we dealing with this now? Can we really close this?

May 02 '16 20:05 jchodera

We are dealing with this as you mentioned I believe.

May 02 '16 20:05 bas-rustenburg

https://github.com/choderalab/openmm-constph/blob/master/constph/constph.py#L951

May 02 '16 20:05 bas-rustenburg