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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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qeq merge #124

Closed gust-07 closed 1 year ago

gust-07 commented 1 year ago

1.add qeq.py and QeqGenerator.py; 2.some functions and variables in classical were extracted for qeq calculation;

  1. pme ethresh in classical.py is reduced to 5e-4 for memory consideration.