src.smirnoffio Namespace Reference

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

Functions
def	smirnoff_analyze_parameter_coverage (forcefield, tgt_opts)
def	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
	logger = getLogger(__name__)
string	pdict = "XML_Override"
	pdict is a useless variable if the force field is XML. More...

Function Documentation

assign_openff_parameter()

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.

Definition at line 142 of file smirnoffio.py.

smirnoff_analyze_parameter_coverage()

def src.smirnoffio.smirnoff_analyze_parameter_coverage	(		forcefield,
			tgt_opts
	)

Definition at line 66 of file smirnoffio.py.

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Variable Documentation

logger

src.smirnoffio.logger = getLogger(__name__)

Definition at line 39 of file smirnoffio.py.

pdict

string src.smirnoffio.pdict = "XML_Override"

pdict is a useless variable if the force field is XML.

Definition at line 64 of file smirnoffio.py.