Evan Pretti

OpenMM itself doesn't depend on antechamber and shouldn't be calling antechamber at all. The error message you have shown looks like it might be coming from within openmmforcefields, not OpenMM....

I've updated the tutorial to use this approach instead of building everything by hand.

I now have an initial reference implementation complete. Both a conjugate gradient solver and a precomputed matrix solver (for fixed electrode atom positions) are available. Regarding the two questions noted...

In trying to show how to use two discrete parameters (particle types) to select continuous functions, I was mainly trying to show how one would set up something similar to...

That's a very good idea. Frustratingly, almost all of the papers I remember using these kinds of potentials, as well as others that I have been able to find, show...

The fix mentioned above should have gone into OpenMM 8.1.2. @JSLJ23 If this is still an issue for you with the latest version, let us know. Otherwise I will close...

As of #368, the latest GAFF 2.2.20 from AmberTools 24.8 is in, so it looks like this can be closed. Feel free to reopen if something remains outstanding here.

The latest update of the CHARMM force field parameters (#356) is based on the July 2024 release of the CHARMM force field, which uses CHARMM36m.

We've discussed that there are challenges with an efficient implementation of the exact method. I've taken a brief look into approximate methods that will hopefully be more accurate than what...

To follow up on this with a bit more information and thoughts about the API: at one point we had mentioned having something like a `SASAForce` for this. However, it...