DH – Working on torsiondrives. Comparing to OPLS3e, but Schrodinger is considering whether to let us. Trying to pull ligands out of PDBs, but having trouble. Getting access to a cluster with Vytas.
JW – Should we commit resources to developing PMX?
DH – I won’t be doing software engineering on it.
JW – Once the toolkit approaches feature-completeness
MT – Pushed a fix to qcengine, not sure when release will happen. System object work / SMIRNOFF data structures.
JW – QCEngine release coming later this week.
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