General updates | MT – JW – Sounds like MH and JC were working on a separate fix for OpenMMForceFields and were unaware of the fix coming in at the OpenMM level (?). I’m pretty confused here and haven’t had time to follow up with them. Anything on your radar? MT – Haven’t heard anything about this. JW – OMM 8.1.2 is on the way MT – I tested it and it looked good.
PEastman is moving forward on major PDBFixer updates, not too relevant to you but you may hear echoes about this. Re: tutorial project - I think it’s best if kept scoped to energy evals (not trying to reproduce workflows). What do you think of scope? MT – Several thoughts. Right now we can’t interoperate with gromacs tutorials basically at all. Gromacs tutorials have ITP files, rather than a monolithic .top, whereas interchange just produces monolithic .tops, and can’t read the itp. JW – Tool to turn a bunch of itps into a top? MT – That’s basically a text editor - just pasting file contents in over #includes Jw – Worth testing interchange.from_openmm(openmm.load_gromacs_whatevers(files))? MT – I think OpenMM will load them fine, maybe interchange.from_openmm will also do OK. But I don’t think this is the point of the project. JW – Ok, lets go wide before we go deep and see how this looks if we assume the gromacs tutorials aren’t loadable, then maybe we can come back afterwards and try other loaders. Other thoughts? MT – Asking for feedback on slack. One idea is to implement support for ITPs. IA also suggested supporting TPR files (basically binary representation equivalantish to openmm system+topology+maybe simulation settings) JW – So fourish options: Do nothing and mark gromacs tutorials as red Janky things using openmm loaders Add support for loading itps Add support for loading tprs
MT – I’ll do option 1 for now, and maybe ina. future sprint implement 3 or 4
MT – Overall goal is to follow tutorial to some intermediate state and see if we can load it from there. Â
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