We ran the final series of our virtual workshops. Materials will remain available at this link for some time, and final copies will be uploaded to Youtube and Zenodo (with all materials)
We set another record for QC calculation throughput.
MacOS-latest runners on GitHub were upgraded to OSX-14 and M1 hardware. To get the old behavior, request macos-12 runners
OpenFF-models is undergoing work to update to pydantic 2. If you’re using pydantic and have Interchanges as parts of your object models, communicate with MT to understand what you may need to do.
A moderate issue with OpenMMForceFields/AmberTools is being resolved:
Core problem was that parmchk2 in AmberTools23 made some outputs that couldn’t be loaded by OpenMM.
So OpenMMForceFields (all versions) were pinned to AT<=22
AT<=22 was only built for python 3.8-3.10
So any env involving OMMFFs was incompatible with py3.11+
TO RESOLVE, the code paths in OMMFFs that calls parmchk2 (The GAFFTemplateGenerator) was disabled for the 0.13 release, but it can still use antechamber from AT23. This is now done
LONGER TERM openmm is being updated to be able to ingest the parmchk2 output from AT23. The PR to OpenMM has been merged but isn’t included in a release yet.
MT – There’s some interest longer-term to not use OMMFFs at all. Right now the major driver is for benchmarking against GAFF within our own infrastructure. If you’re doing something else and you think that the only option is using OpenMMForceFields, please reach out to me.
JE – OpenFE is also being bitten by several issues with OMMFFs. I think this could be good for the community to look for alternatives. Some OpenFE partners do want other OMMFFs functionality so it’ll be good to balance with those desires.
Zach for the great communication strategy - Both workshops and helping me with linkedin strategy (follower count ~doubled!)
Matt for patching openmmforcefields so quickly
Open Q&A
DM
DM – Late announcement - Change in leadership at OpenFE - RG is transitioning out of leadership now that 1.0 is out the door. He’s interested in being more involved in software dev, is stepping down from OpenFE leadership. If you have openFE questions, talk to JE. If you have OMSF questions, talk to me or KCJ. He’ll be leaving OpenFE/not attending OMSF symposium, but present at alchemistry.