...
BCC Refit + dimensional reduction
- David Mobley Provide feedback on BCC refit/dimensional reduction study
- Michael Shirts Provide feedback on BCC refit/dimensional reduction study
- Owen Madin Provide feedback on BCC refit/dimensional reduction study
- Simon Boothroyd Provide feedback on BCC refit/dimensional reduction study
- Michael Schauperl (Deactivated) Here Provide feedback on BCC refit/dimensional reduction study
From MKG: “Here is a suggestion for a relatively straightforward study. Feedback invited!”
Maybe the lowest-hanging fruit would be to simultaneously optimize LJ parameters with the H2CON and H2CO3N typing models, along simultaneously with a similarly compact set of BCCs used in conjunction with regular AM1 charges or else a better but still fast QM alternative. The simplest BCC sets would have a single BCC type for each LJ-type pair. Thus, for H2CON, with five LJ types, we’d have 4+3+2+1= 10 BCCs (one for each pair); and for H2CO3N, with seven LJ types, we’d have 6+5+4+3+2+1 BCCs. If these BCC typings seemed insufficiently fine-grained, we could do something like what Michael Schauperl did in his LJ paper, allowing BCCs for various simple typing models (which could be decoupled from the LJ typing.) For example, we might have the H2CON LJ types, but H2CO3N2 BCCs. The whole thing could start simple and probe out to more complex schemes. By keeping GAFF v?.? and OpenFF v?.? as baselines, we could quickly get a sense for whether a given model is deficient vs promising.
...