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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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Fix some problems in dmff.__init__ #80

Closed KuangYu closed 1 year ago

KuangYu commented 1 year ago
  1. Change the way the generators are imported in dmff/init.py, so dmff.admp and dmff.classical still point to the backend
  2. Change the dependence of MDAnalysis to MDTraj for sGNN