8 Sep
2017
8 Sep
'17
12:17 p.m.
On 09/08/2017 08:14 AM, Pablo Chacon wrote: > My confusion > 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
--
ben@salilab.org https://salilab.org/~ben/
"It is a capital mistake to theorize before one has data."
- Sir Arthur Conan Doyle