2024-04-03 OpenFF/FE collab

Participants

Item	Notes
	new solvation code path seems to work and produce sane reported results. need to run this for meaningful amount of time with either code path to check for estimate equality analytical System equality check fuzziness allowed (all due to solvation): sigma on hydrogens (these are 0) system volume dimensions number of waters position of waters should be strictly equal barostat thermostat small molecule forces FF applied to water constraint distances masses confidence in existing packmol implementation is high, this is tested elsewhere initial packmol configurations might be a bit sketchy RG: Can adjust the initial equilibration parameters full scale validation on HPC is openff responsibility
Initial Validation requirements?	for 5 ligands in water, statistically identical results with existing and new code paths pending getting SFE data cherry pick 10 “well behaved” small molecules in non-aqueous solvent acceptable agreement with experiment for 10 ligands in non-water solvent this should be computable in ~week
Future steps for solvation workflow	will probably “release” skunkworks as a tag on github MT to check if this is sufficient for initial openff requirements will eventually fold this work back into main openfe release line once we’re happy with final product RG responsibility to finally merge this into main openfe repo after merge openff team can use mainline SFE openfe repo for this work

Richard Gowers to provide script to produce System/XML representation of prepared system post alchemy
Richard Gowers to pick better (large enough to feature torsions / nb exclusions, w/ more elements) molecule than benzene from freesolv dataset
Matt Thompson to take this and write fuzzy equality (defined above) function to check forces
Matt Thompson will add some unit tests in Interchange to make sure ligand-in-non-water-solvent PACKMOL code paths work as anticipated
Richard Gowers to check benzene hydration with both code paths for equality before HPC stress test
Richard Gowers to create script for HPC validation by openff personnel
Matt Thompson will talk with science team about SFE data, plans for SFE in fitting and/or validation
Richard Gowers to agree on initial validation set
Matt Thompson to co-ordinate running of initial validation set
Matt Thompson will get confirmation from science team that working on on github tag (no conda package) is okay for production-scale SFE benchmarks