SMIRNOFF workshop this morning went brilliantly well, thanks to Josh Mitchell’s excellent delivery
New releases
Interchange 0.3.24 and 25 - Interop and vsite improvements
QCSubmit 0.50.3 - Adds Psi4 1.9 support
Bespokefit 0.3.0 - Adds QCFractal >=0.50 support
Alchemiscale 0.4.0 - Many performance and QoL improvements
Last week we completed a record number of QC calcs (some days averaged over 4k cores on NRP!): MolSSI (@MolSSI_NSF) on X
Some bumpiness with the new QCPortal release, but I think it all has to do with tests (so existing packages should be fine)
Update on Biopolymer FF
CC
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MS – If adding a new nonbonded parameter, it should be an amide-bond-specific one, so anything that looks LIKE a protein would work.
Request for items to highlight in keynote
JE for LW
JE – A lot of the interesting science is going on outside the consortium-funded activities, but we still want to show it off. Please contact LW if you have work you’d like featured.
DM – Note that it’s not a pay for support agreement, but we give the highest priority for scientific involvement. The general pitch is “We're doing tons of great science, there’s lots of great people involved, you can become a partner to get these benefits and become involved”. So generally get them excited about the science and then point them to me and JE.
