Infrastructure team is updating their roadmap for the next year. Do we anticipate any infrastructure needs for the biopolymer force field beyond the minimum viable product that we should have on the roadmap?
Support for QM/MM calculations in QCArchive/QCSubmit
Explicit representation of solvent sampled from MD trajectory, like IPolQ
Solvate di/tri/tetrapeptides in specific water model (and possibly salt ions), run MD until solvent ESP converges, fit small number of point charges to reproduce solvent ESP
QM solute with MM from fit point charges
Sample snapshots from a protein trajectory obtained with candidate force field parameters for subsequent retraining
Choose snapshots by clustering or filling gaps in phase space absent from existing training data
QM for subset of residues, MM for rest of protein and/or solvent
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