pysimm.forcefield.gasteiger

Module Contents

Functions

set_charges(s, maxiter=100, tol=1e-06)

Attributes

element_names_by_mass

gasteiger_parameters

pysimm.forcefield.gasteiger.element_names_by_mass[source]
pysimm.forcefield.gasteiger.gasteiger_parameters[source]
pysimm.forcefield.gasteiger.set_charges(s, maxiter=100, tol=1e-06)[source]