smirnoffio.py File Reference

Go to the source code of this file.

Classes
class	src.smirnoffio.SMIRNOFF_Reader
	Class for parsing OpenMM force field files. More...
class	src.smirnoffio.SMIRNOFF
	Derived from Engine object for carrying out OpenMM calculations that use the SMIRNOFF force field. More...
class	src.smirnoffio.Liquid_SMIRNOFF
	Condensed phase property matching using OpenMM. More...
class	src.smirnoffio.AbInitio_SMIRNOFF
	Force and energy matching using OpenMM. More...
class	src.smirnoffio.Vibration_SMIRNOFF
	Vibrational frequency matching using TINKER. More...
class	src.smirnoffio.OptGeoTarget_SMIRNOFF
	Optimized geometry fitting using SMIRNOFF format powered by OpenMM. More...
class	src.smirnoffio.TorsionProfileTarget_SMIRNOFF
	Force and energy matching using SMIRKS native Open Force Field (SMIRNOFF). More...

Namespaces
	src.smirnoffio
	forcebalance.smirnoff
	SMIRNOFF force field support.

Functions
def	src.smirnoffio.smirnoff_analyze_parameter_coverage (forcefield, tgt_opts)
def	src.smirnoffio.assign_openff_parameter (ff, new_value, pid)
	Assign a SMIRNOFF parameter given the openforcefield.ForceField object, the desired parameter value, and the parameter's unique ID. More...

Variables
	src.smirnoffio.logger = getLogger(__name__)
string	src.smirnoffio.pdict = "XML_Override"
	pdict is a useless variable if the force field is XML. More...