Ideas for next-gen GCNN charges

Michael Shirts

NOT short term, just wanted to brainstorm what could be the next gen. Two options are retrain AM1-BCC to ESP’s and to include condensed phase simulations Alternatively For example, instead of reoptimizing BCC’s to match ESP’s could potentially train GCNN’s to fit to ESP’s directly. However, might still need retraining to condensed phase, which would require putting simulations inside the ML loop (already of interest, but a bit more work).

The purpose of bringing this up is just to think about what the nearer-term roadblocks to making any options possible down the roead.