Can UFF force field be added?

[j-adamczyk]

I am frequently working with chemical elements that are not supported by MMFF and I need to use UFF instead, which supports the entire periodic table. Could it be added to nvMolKit?

Publication describing UFF programmed on GPU: https://www.sciencedirect.com/science/article/pii/S0022286019303965

[volgin]

Take a look at our version:
https://github.com/Novel-Therapeutics/gpuff

Happy to contribute to nvmolKit if there is interest.

[scal444]

Thanks for the feature request. We can put it on our todo list! Since our minimizer flows through CUDA kernels I don't think we'd import GPUFF directly @volgin, but if you were interested in porting them to CUDA we have equivalent FFs for ETKDG and MMFF here and here. Otherwise I'll do it! Implementation will be largely trivial, the only real time consumer is that we go through all the operations manually to try to get rid of divisions/ sqrts where we can, and play around with float/double to see where we can get away with precision reductions without too much energy/gradient drift.

I've got some in-progress refactoring for issues #26 and #70 that should go in before implementing UFF so that we have a unified forcefield API, but I'll try to get to this for the next release

[scal444]

I've got a working prototype, it'll be at the tail end of the above refactors, should drop next week probably and be included in v0.5