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simtk.openmm.app.gromacstopfile Namespace Reference

Classes

class  GromacsTopFile
 GromacsTopFile parses a Gromacs top file and constructs a Topology and (optionally) an OpenMM System from it. More...
 

Variables

string __author__ = "Peter Eastman"
 
string __version__ = "1.0"
 
 HBonds = ff.HBonds
 
 AllBonds = ff.AllBonds
 
 HAngles = ff.HAngles
 
 OBC2 = prmtop.OBC2
 

Detailed Description

gromacstopfile.py: Used for loading Gromacs top files.



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) 2012-2014 Stanford University and the Authors.

Authors: Peter Eastman

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.

Variable Documentation

string __author__ = "Peter Eastman"
string __version__ = "1.0"
AllBonds = ff.AllBonds
HAngles = ff.HAngles
HBonds = ff.HBonds
OBC2 = prmtop.OBC2