xnn.ffnn.models.oplslib.builtin_library#

xnn.ffnn.models.oplslib.builtin_library(name='oplsaa', strict=True)[source]#

Return one of the parameter sets shipped with xnn.

"oplsaa" is the OPLS-AA distribution (SEAMM’s oplsaa.frc), with the alkane torsions of its late-1999 revision; "oplsaa-1996" restores the original 1996 alkane torsions (reproduces Table 1 of the paper); "lopls" layers the L-OPLS long-hydrocarbon refit of Siu et al. (2012) on top (new lopls_* atom types and refit alkane / alkene torsions); "CL&P" is the Canongia Lopes & Padua ionic-liquid extension and "oplsaa+" the union of everything. See list_forcefields() for the full list.

Parameters:

name (str, optional) – The variant name, by default "oplsaa".
strict (bool, optional) – See from_forcefield(); "CL&P" and "oplsaa+" need strict=False because of the tabulated PF6- angle.

Returns:

A fresh library instance (safe to modify).

Return type:

OPLSLibrary