simtk.openmm.app.forcefield Namespace Reference

Classes
class	ForceField
	A ForceField constructs OpenMM System objects based on a Topology. More...

Functions
def	getAtomPrint
def	countConstraint
def	addAngleConstraint

Variables
string	__author__ "Peter Eastman"
string	__version__ "1.0"
tuple	NoCutoff object()
tuple	CutoffNonPeriodic object()
tuple	CutoffPeriodic object()
tuple	Ewald object()
tuple	PME object()
tuple	HBonds object()
tuple	AllBonds object()
tuple	HAngles object()
dictionary	parsers {}

Detailed Description

forcefield.py: Constructs OpenMM System objects based on a Topology and an XML force field description



This is part of the OpenMM molecular simulation toolkit originating from

Simbios, the NIH National Center for Physics-Based Simulation of

Biological Structures at Stanford, funded under the NIH Roadmap for

Medical Research, grant U54 GM072970. See https://simtk.org.



Portions copyright (c) 2012-2013 Stanford University and the Authors.

Authors: Peter Eastman, Mark Friedrichs

Contributors:



Permission is hereby granted, free of charge, to any person obtaining a 

copy of this software and associated documentation files (the "Software"),

to deal in the Software without restriction, including without limitation

the rights to use, copy, modify, merge, publish, distribute, sublicense,

and/or sell copies of the Software, and to permit persons to whom the

Software is furnished to do so, subject to the following conditions:



The above copyright notice and this permission notice shall be included in

all copies or substantial portions of the Software.



THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR

IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY,

FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL

THE AUTHORS, CONTRIBUTORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM,

DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR

OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE

USE OR OTHER DEALINGS IN THE SOFTWARE.

Function Documentation

def simtk.openmm.app.forcefield.addAngleConstraint	(		angle,
			idealAngle,
			data,
			sys
	)

def simtk.openmm.app.forcefield.countConstraint

(

data

)

def simtk.openmm.app.forcefield.getAtomPrint	(		data,
			atomIndex
	)

Variable Documentation

string __author__ "Peter Eastman"

string __version__ "1.0"

tuple AllBonds object()

tuple CutoffNonPeriodic object()

tuple CutoffPeriodic object()

tuple Ewald object()

tuple HAngles object()

tuple HBonds object()

tuple NoCutoff object()

dictionary parsers {}

tuple PME object()