soap_peptide.Scorer() — create a new scorer to evaluate SOAP-Peptide energies

Scorer(library='$LIB/soap_peptide.hdf5', group=physical.xy_distance)

See soap_loop.Scorer() for more details.

SOAP-Peptide is an orientation-dependent potential. It can only be used for scoring (not optimization) as its first derivatives are zero.



Automatic builds 2017-02-17