Alex Izvorski

> @aizvorski I think a better gold set would be the PDB Chemical Components Dictionary: https://www.wwpdb.org/data/ccd @richardjgowers Good reference, thanks. Do you mean the "Protonation Variants Companion Dictionary" within that?...

> Your file uses nonstandard naming Hmm, it seems so, even though it comes straight from Pymol (Pymol bug?). I ran it through pdbfixer which added extra hydrogens, ie both...

One particular note for TIP3P-FB (and by analogy TIP4P-FB) This would be loaded in Amber/AmberTools (version 22) by loading dat/leap/cmd/leaprc.water.fb3 which pulls in dat/leap/parm/frcmod.tip3pfb and dat/leap/parm/frcmod.ionslm_126_fb3 In OpenMM's current xml...

@peastman Any feedback on this PR? could you let me know what is needed before merging it?

@peastman Thanks for getting back to me! I knew about openmmforcefields, and I first started by trying to coax it to do what this PR does, but it didn't work....

@peastman About whether to put this here or in openmmforcefields - okay, if we do openmmforcefields, there would be two remaining issues which are essentially openmm bugs that would have...

@peastman Moved over to https://github.com/openmm/openmmforcefields/pull/239 Could you let me know who would be the main folks who need to look at that? I know it is potentially a big change...

@peastman The port of this to openmmforcefields just landed in https://github.com/openmm/openmmforcefields/pull/242 Could we at least cherry pick opc_standard.xml, opc3_standard.xml and the included ions/ionslm_126_opc.xml and ions/ionslm_126_opc3.xml from that? That would give...

@peastman I meant from openmmforcefields not from this PR. https://github.com/openmm/openmmforcefields/blob/main/openmmforcefields/ffxml/amber/opc_standard.xml and https://github.com/openmm/openmmforcefields/blob/main/openmmforcefields/ffxml/amber/opc3_standard.xml (plus the files they include) > All the current Amber files merge the water model and the ions...

@peastman I made a PR here #3819