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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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Feat: Add NBFix and MBAR estimator #66

Closed WangXinyan940 closed 2 years ago

WangXinyan940 commented 2 years ago

Refactor:

  1. Split old api.py to separate files. Now the api.py only contains Hamiltonian class. The generators are moved to dmff/generators/*.py

New Features:

  1. LennardJonesForce and NBFix support.
  2. MBAR estimator for free energy estimation and reweighting.

Bug fix:

  1. Use template name instead of residue name for atomic charge matching.
Ericwang6 commented 2 years ago

I've removed some unused imports