BS: OpenFE is starting an interest group on partial charge models if anyone is interested.
CB: Are they guessing and checking or drilling into the “why”
BS: They will likely be focusing on the cases where OpenFE does worse than FEP+
CB: Will they have virtual sites
BS: There are a couple models of interest but yes
CB: I came up with ELF to accommodate having different partial charges in different environments
BS: We are interested in if there is a common thread between the edge cases (e.g., charge transfer), this knowledge will inform on next steps.
CB: I think training NAGL on ESPs instead of AIM1BC because of its defects. Is there progress on that Lily?
LW: Talk to Danny Cole about that, they have NAGL-MBIS
BS: We’ve had one meeting and have a focus on binding FE instead of salvation.
CB: If they are doing a full binding FE, I expect that the salvation will show up. Nonetheless, salvation FE would be fast so might as well. Actually a PB calculation could be a good quick litmus test…. cool!
BS: I’d like to get a get of grand problems from these discussions
CB: Keep in mind that if a partial charge is altered by polarizing, there’s an energy cost to that that must be accounted for. I had a collaboration with MG about this (Willa’s work).
BS: Are virtual sites more important than direct polarization?
CB: Does OpenFF have a virtual site FF?
LW: We do, but OpenFE doesn’t support it yet
CB: Virtual sites on water is lower priority than on solutes (except Schrodinger says they aren’t important for proteins)
LW: It doesn’t seem like OpenFE has plans to incorporate polarizability
CB: CC would our plug in work with OpenFE?
CC: I don’t know enough about that, but Willa has done solvation free energy so that should be possible
CB: It seems that neither virtual sites nor polarizability are an option
LW: They create the system, so they would need to be able to support arbitrary forcefields for that to work