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Date
Participants
Discussion topics
Time | Item | Presenter | Notes |
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5min | Current infrastructure (+ limitations) | Simon | |
10min
| Overview of plan for refitting of LJ with BCC parameters |
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| Questions? Level of theory + implicit solvent model (same as RESP2?) Include both PCM QM + gas phase QM targets? ESP vs Electric Field (or both? with a split training set?) Strategy for refit Initially refit only BCC parameters to QM data, then refit LJ separately refit both BCC and LJ at same time refit BCC, then co-optimise BCC + LJ (perhaps with heavier priors on BCC parameters).
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Action items
Decisions