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ForceBalance + NMR observables fitting

ForceBalance + NMR observables fitting

Participants

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Goals

  • See if openff-forcebalance can be used for fitting torsions to NMR observables

    • Will a new target need to be developed?

      • Related: this fit would not also include optimizations or torsion drives (but in the future a big fit might)

Discussion topics

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