next up previous contents index
Next: soap_pp.AtomScorer() create Up: SOAP potentials Previous: soap_peptide.Scorer() create   Contents   Index

soap_pp.PairScorer() -- create a new scorer to evaluate SOAP-PP pairwise energies

PairScorer(library='$LIB/soap_pp_pair.hdf5', group=physical.xy_distance)

The SOAP-PP potential includes two terms -- a pairwise term that scores pairs of atoms that span the protein-protein interface, and an atomic term that scores all atoms for solvent accessibility. Both are typically used for SOAP-PP scoring. The libraries for both are included with MODELLER.

This pairwise term depends only on distance (it is not orientation-dependent) and supports first derivatives.



Automatic builds 2014-02-11