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deepmodeling / DMFF

DMFF (Differentiable Molecular Force Field) is a Jax-based python package that provides a full differentiable implementation of molecular force field models.
GNU Lesser General Public License v3.0
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Implemet CustomGBForce, CustomTorsionForce, Custom1_5BondForce generators in DMFF #163

Closed Ethan-Norch closed 5 months ago

Ethan-Norch commented 5 months ago

Implemet CustomGBForce, CustomTorsionForce, Custom1_5BondForce generators in DMFF write the doc, example and test about these generators above.