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A command line application to launch molecular dynamics simulations with OpenMM
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ParmEd <http://parmed.github.io/ParmEd/html/index.html>
_.Download the latest installer <https://github.com/insilichem/ommprotocol/releases/latest>
or use conda install -c omnia -c insilichem ommprotocol
if you already have Anaconda/Miniconda installed. Further details here <http://ommprotocol.readthedocs.io/en/latest/install.html>
.
When installed, you should be able to run:
::
ommprotocol <inputfile.yaml>
Check the documentation <http://ommprotocol.readthedocs.io/en/latest/input.html>
_ to read more on how to create input files for OMMProtocol.
.. image:: https://readthedocs.org/projects/ommprotocol/badge/?version=latest :target: http://ommprotocol.readthedocs.io/en/latest/?badge=latest :alt: Documentation Status
Documentation is always available at ReadTheDocs <http://ommprotocol.readthedocs.io>
. If you have problems running ommprotocol
, feel free to create an issue <https://github.com/insilichem/ommprotocol/issues>
! Also, make sure to visit our main webpage at insilichem.com <http://www.insilichem.com>
_.
OMMProtocol is scientific software, funded by public research grants (Spanish MINECO's project CTQ2014-54071-P
, Generalitat de Catalunya's project 2014SGR989
and research grant 2015FI_B00768
, COST Action CM1306
). If you make use of Ommprotocol in scientific publications, please cite it. It will help measure the impact of our research and future funding! A manuscript is in progress and available as a pre-print in ChemRxiv.
.. code-block:: latex
@article{ommprotocol,
author = {Rodríguez-Guerra Pedregal, Jaime and
Alonso-Cotchico, Lur and
Velasco-Carneros, Lorea and
Maréchal, Jean-Didier}
title = {OMMProtocol: A Command Line Application to Launch Molecular Dynamics Simulations with OpenMM},
url = {https://chemrxiv.org/articles/OMMProtocol_A_Command_Line_Application_to_Launch_Molecular_Dynamics_Simulations_with_OpenMM/7059263/1},
DOI = {10.26434/chemrxiv.7059263.v1}
publisher = {ChemRxiv},
year = {2018},
month = {Sep}
}