Closed kntkb closed 1 year ago
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
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