Xponge.forcefield.base.exclude_base
SPONGE 1.4 的 Xponge API 文档。¶ Xponge.forcefield.base.exclude_base
This module is the basic setting for the force field non bonded exclusion
¶ subpackages
¶ submodules
¶ functions
¶ classes
¶ Exclude
This class is used to set non bonded exclusion generally
¶ get_excluded_atoms
This function gives the excluded atoms of a molecule
| parameters | explanation |
|---|---|
| molecule | a Molecule instance |
| return | a dict, which stores the atom - excluded atoms mapping |
|---|