I am trying to use the soap_score utility to compute the orientational
soap protein-protein (pp) score for a set of pp decoys, but I was unable
to find a compatible hdf5 file for pp.
Is there any way to use the tool for pp?
SOAP-PP is not orientation dependent. Its formulation is a little
different to the other SOAP potentials (it includes a pairwise term and
also an atomistic term) so I'm relatively confident that IMP's
soap_score utility won't work with it. There is support in Modeller for
SOAP-PP scoring though, and the HDF5 files for SOAP-PP are included in
the Modeller distribution. I've updated https://salilab.org/SOAP/ with
this information.
Ben
--
https://salilab.org/~ben/
"It is a capital mistake to theorize before one has data."
- Sir Arthur Conan Doyle