SPONGEMM

Xponge.forcefield.base.nb14_extra_base

SPONGE 1.4 的 Xponge API 文档。

Xponge.forcefield.base.nb14_extra_base

This module is the basic setting for the force field format of 3-parameter non bonded 1-4 interactions

subpackages

submodules

functions

get_nb14_extra_lj

This function is used to get the LJ parameters for the extra nb14 interactions

parameters explanation
atom1 the Atom instance
atom2 the Atom instance
return the A and B coefficients of LJ

exclude_to_nb14_extra

This function is used to calculate nb14_extra instead of non-bonded interactions for atom1 and atom2

parameters explanation
molecule the Molecule instance
atom1 the Atom instance
atom2 the Atom instance
return None

nb14_to_nb14_extra

This function is used to convert nb14 to nb14_extra

parameters explanation
molecule the Molecule instance
return None

write_nb14

This function is used to write SPONGE input file

parameters explanation
self the Molecule instance
return the string to write