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choderalab / espaloma

Extensible Surrogate Potential of Ab initio Learned and Optimized by Message-passing Algorithm 🍹https://arxiv.org/abs/2010.01196

Home Page:https://docs.espaloma.org/en/latest/

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Nonbonded forces not properly subtracted from reference derivative

kntkb opened this issue · comments

commented

Perhaps we need to multiple -1 to the forces to get the derivative. It looks like we're subtracting the forces from the reference derivative (u_ref_prime).

https://github.com/choderalab/espaloma/blob/master/espaloma/data/md.py#L471
https://github.com/choderalab/espaloma/blob/master/espaloma/data/md.py#L497