Cross-program parameter and topology file editor and molecular mechanical simulator engine.
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.
To install ParmEd, either clone this git repository or download the latest release and unpack the resulting tarball. This should create a new ParmEd source code directory. Change to that directory and build ParmEd with the command
python setup.py install
Note, if you are using the system Python, you may need to either run the above
command as root (e.g., by using sudo) or add the --user flag to install
it to your home directory. I would suggest the latter choice.
AMBER user can overwrite installed version by
python setup.py install --prefix=$AMBERHOME
In order to automatically run the ParmEd tests, execute the following:
cd test
nosetests .
import parmed as pmd
# convert GROMACS topology to AMBER format
gmx_top = pmd.load_file('pmaawaterFE20mer2.top', xyz='pmaawaterFE20mer2.gro')
gmx_top.save('pmaa.top', format='amber')
gmx_top.save('pmaa.crd', format='rst7')
# convert AMBER topology to GROMACS, CHARMM formats
amber = pmd.load_file('prmtop', 'inpcrd')
# Save a GROMACS topology and GRO files
amber.save('gromacs.top')
amber.save('gromacs.gro')
# Save a CHARMM PSF and crd files
amber.save('charmm.psf')
amber.save('charmm.crd')
# Save a DLPOLY FIELD and CONFIG files
amber.save('dlpoly.field')
amber.save('dlpoly.config')
# convert mol2 to pdb file
mol2_parm = pmd.load_file('my.mol2')
mol2_parm.save('my.pdb')
# and many moreWant to learn more? Visit the ParmEd documentation page at https://parmed.github.io/ParmEd for examples, descriptions, and API documentation.
The following people have contributed directly to the coding and validation efforts in ParmEd (in alphabetical order). And a special thanks to all of you who helped improve this project either by providing feedback, bug reports, or other general comments!
-
Jason Swails (principal developer) | jason.swails@gmail.com
-
Carlos Hernandez
-
David L. Mobley
-
Hai Nguyen
-
Lee-Ping Wang
-
Pawel Janowski
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.