New PM6-ORG bond (?) parameters

openmopac / mopac

Molecular Orbital PACkage

http://openmopac.net

GNU Lesser General Public License v3.0

120 stars 32 forks source link

New PM6-ORG bond (?) parameters #185

Closed garantes closed 1 year ago

garantes commented 1 year ago

Hi,

In this new PM6-ORG parametrization, there is a new set of (bond?) Global Parameters under v_par_org {scalar, exponent, offset}. https://github.com/openmopac/mopac/blob/main/src/models/parameters_for_PM6_ORG_C.F90

I had a quick look in the code and could not identify what these parameters contribute to. Is it documented? Can you briefly explain?

Cheers,

Guilherme

nbehrnd commented 1 year ago

@garantes In preparation of the new version 22.1.0, Jonathan once mentioned the paper «A semiempirical method optimized for modeling proteins» by James and Anna Stewart (https://doi.org/10.1007/s00894-023-05695-1, published open access by August 22nd in the Journal of Molecular Modelling) to provide both an entry, as well as comparison to other approaches. Supplementary information are shared on a dedicated page here.

godotalgorithm commented 1 year ago

Just to clarify further, the new parameters that you are asking about are described in the subsection "Modification of diatomic core‐core interactions" of the paper that @nbehrnd referred you to, and they are eventually used within the subroutine ccrep_PM6_ORG in integrals/ccrep.F90.