Individual updates | MT Made 0.12.0 toolkit release, some other small features rolling in. Chased down some smoke/little fires in our stack - New toolkit release caused problems in qcsubmit, some wrinkles in bespokefit, Making progress on longer-term charges in interchange. Expect enough changes to have an RC in a few weeks.
DD PB Got back on Friday. Got things together for sage paper submission to JCTC. Got back into the fitting work I was doing before vacation (working with BSwope on ddE stuff) CC: TG and I started using simulated annealing as a global optimizer. It showed really significant improvement. We’ve seen objective drops of around 80%.
CC FB parameter fit for protein-specific model completed Running QC validation for protein-null and protein-specific force fields - will give details in protein FF meeting on Thursday this week Working toward setting up automated NMR benchmarks for peptides and folded proteins. I will hand this off to LWang to run on Lilac when this is ready MGilson and I made substantial revisions to LiveCoMS review and sent out to external authors. Expecting comments back Monday, Jan 16.
JW Trying to clear OFFTK PR backlog, made it through about half last week Updated OE license - Let me know if you have trouble with CI Became convinced that it’s slightly better for fork forcebalance than not. Talking to gov board about it today. Working on new PM job description in conjunction with OpenFE
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