Initial task list (knowing that these will change radically in the future, and that JM won’t complete this list before we meet next Weds) First, read the docs and run the examples Start implementing OpenFF interface. Assume that we’re not implementing anything distributed (set one process/no multithreading). This will likely be hard in ways we don’t yet understand. Likely needed things implemented in interface Read a FF file and get its smarts out Convert between BeSMARTS mol objects and OpenFF mols (possibly) Pull in an already-created OpenMM system ocject (TG will need to help with this)
Try making example notebooks for some use cases Re-implement example 8 (“find all splits”) using this wrapper Take a molecule and do a split based on minimizations, where it tries to split bonds/angles/or torsions, and uses OpenMM to minimize (possibly
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