Cross-program parameter and topology file editor and molecular mechanical simulator engine.
LESSER GPL LICENSE INFO
Copyright (C) 2010 - 2014 Jason Swails
This program is free software; you can redistribute it and/or modify
it under the terms of the GNU Lesser General Public License as published by
the Free Software Foundation
This program is distributed in the hope that it will be useful,
but WITHOUT ANY WARRANTY; without even the implied warranty of
MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
GNU General Public License for more details.
You should have received a copy of the GNU Lesser General Public License
along with this program; if not, write to the Free Software
Foundation, Inc., 59 Temple Place - Suite 330,
Boston, MA 02111-1307, USA.
The `fortranformat` package is released under the MIT license, Copyright (C)
Brendan Arnold. See `fortranformat/__init__.py` for more information.
ParmEd is a package designed to facilitate creating and easily manipulating molecular systems that are fully described by a common classical force field. Supported force fields include Amber, CHARMM, AMOEBA, and several others that share a similar functional form (e.g., GROMOS).
ParmEd is capable of reading and writing to a wide array of different file
formats, like the Amber topology and coordinate files, CHARMM PSF, parameter,
topology, and coordinate files, Tinker parameter, topology, and coordinate
files, and many others. The expressive central data structure (the Structure
class) makes it easy to quickly and safely manipulate a chemical system, its
underlying topology, and force field parameters describing its potential energy
function.
There are two parts of ParmEd---a documented API that you can incorporate into your own Python scripts and programs, and a GUI/CLI pair of programs that provide a means to quickly perform various modifications to chemical systems for rapid prototyping.
The API also provides bindings to the OpenMM library, permitting you to carry out full molecular dynamics investigations using ParmEd on high-performant hardware, like AMD and NVidia GPUs.