was that I thought that I need to include a orientation potential file
in order to get the correct soap_pp because it is an orientational
dependent potential.
I now realize that the default "distance" potential is already
orientational.
No, that's not correct. SOAP-PP is independent of orientation - it
simply acts on the distance between pairs of atoms. Some of the SOAP
potentials *are* orientation dependent (they act between pairs of pairs
of atoms, and take both the distance and some of the internal angles
into account) but SOAP-PP is not one of them.
Ben
--
https://salilab.org/~ben/
"It is a capital mistake to theorize before one has data."
- Sir Arthur Conan Doyle