openmmtools icon indicating copy to clipboard operation
openmmtools copied to clipboard
verified publisher icon choderalab

[WIP] Convert restraint forces to inherit from CVCustomForce

Open andrrizzi opened this issue 7 years ago • 2 comments

These features were implemented originally in #365 and merged in #363, but we had to move them to a separate PR because we haven't resolved the performance issues that come with the CVCustomForce yet.

If the OpenMM performance does not increase, we may need to expose both versions: CVCustomForce and CustomCentroidBondForce.

andrrizzi avatar Sep 17 '18 03:09 andrrizzi

I think we had decided to expose both CustomCVForce and non-CustomCVForce versions of these. Perhaps it would be simplest to retain the original force objects in openmmtools.forces and instead put the new CustomCVForce forces in openmmtools.cvforces, so we can simply import from one or the other to get the desired functionality?

jchodera avatar Sep 17 '18 17:09 jchodera

I agree, but I'll keep this PR open until we solve the problem in any case as a reference.

andrrizzi avatar Sep 17 '18 18:09 andrrizzi