SmirnoffConfig
Configuration for SMIRNOFF parametrization.
Attributes
attributemodel_config= ConfigDict(extra='forbid', frozen=True)attributetypeLiteral['smirnoff']= Field('smirnoff', description='Config type discriminator.')attributeforcefieldstr= Field('openff-2.2.0.offxml', description='OpenFF forcefield file (e.g., openff-2.2.0.offxml).')attributewater_modelstr= Field('opc3.offxml', description='Water model (e.g., opc3.offxml, tip3p_fb.offxml, tip4p_fb.offxml).')attributecharge_methodstr= Field('openff-gnn-am1bcc-0.1.0-rc.3.pt', description="Partial charge assignment method. NAGL models are fast (neural network). 'am1bcc' or 'am1bccelf10' are slower but standard.")