[Sage Discussion]: Host-guest/protein ligand binding data

openforcefield / nistdataselection

Records the tools and decisions used to select NIST data for curation.

MIT License

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[Sage Discussion]: Host-guest/protein ligand binding data #18

Open ocmadin opened 4 years ago

ocmadin commented 4 years ago

Host-guest/protein ligand binding data: Do we use host-guest/protein-ligand data in our fitting? Or just for benchmarking? If so, which systems should we look at?

davidlmobley commented 4 years ago

I don't think we're ready to fit on it yet until we have a set of improved LJ parameters that uses solution-phase properties only. I'm less confident as to what will happen when we begin including host-guest data, so I'd like to bring that in gradually in a controlled manner.

ocmadin commented 4 years ago

Yeah, if we're targeting an early May release using host-guest/protein-ligand in fitting isn't really feasible. We should consider it for benchmarking, though.