Error in ForceBalance documentation

Automatic force field optimization. Given a force field and a set of reference data (e.g. energies and forces from QM calculations, experimental measurements), we tune the force field parameters such that it accurately reproduces the reference data.
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Kamil Polok
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Joined: Wed Jan 27, 2016 5:15 am

Error in ForceBalance documentation

Post by Kamil Polok » Thu May 30, 2019 11:23 am

Hi,

The manual states the following:
ATTENUATE (Bool)
One-line description : Normalize interaction energies using 1/(denom**2 + reference**2) only for repulsive interactions greater than denom.

The code instead says:
elif self.attenuate:
if Reference_ < Denom_:
Divisor_ = Denom_
else:
Divisor_ = np.sqrt(Denom_**2 + (Reference_-Denom_)**2)

So there should be 1/(denom**2 + (reference - denom)**2) in the manual.

Best,
KP

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