asedova

Left an question on OpenMM's github about how this would work, and here is the reply: https://github.com/openmm/openmm-ml/issues/48#issuecomment-1363274507 I am about to see how hard this would be for a high-level...

Thanks so much! I am going to try to see what I can do. I just started looking at NEQUIP after some time with DeePMDkit, so it may take me...

@peastman what troubles me is that with NEQUIP (and other similar codes like DeePMDkit) there is no topology, no bonds, no residues. And for good reason-- since it's trained on...

That would be ok-- for now, we can let the model decide how the oxygen will act in different contexts, which is what I planned to start with anyway. I...

Hey all- Progress is slow, since we have never used NEQUIP that much. We are much more familiar with DeePMD. I should be able to get back to this soon;...

I would suggest just starting with a basic box of water example first, as done in the nature comms paper. Our systems are really difficult and we are still working...

Thanks! And thanks for transferring, I was confused as to which ML-related repo would be the one to post to.

Left a note on NEQUIP's page and got the following response, which is very promising. Still could be tricky for us higher-level users, but I am willing to try. https://github.com/mir-group/nequip/issues/288