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    "info": {
        "author": "Marco Nava",
        "author_email": "mark.nava@gmail.com",
        "bugtrack_url": null,
        "classifiers": [
            "Development Status :: 4 - Beta",
            "Intended Audience :: Science/Research",
            "License :: OSI Approved :: GNU General Public License (GPL)",
            "Natural Language :: English",
            "Programming Language :: Python :: 2.7",
            "Topic :: Scientific/Engineering :: Bio-Informatics"
        ],
        "description": "# dimerizer\n---\nThis is a tool to convert a standard Gromacs input to a dimerized one. \n[Gromacs](http://www.gromacs.org/) is a popular tool for proteins simulation.\nThis script allows to run Gromacs simulations with [Dimer Metadynamics](http://pubs.acs.org/doi/abs/10.1021/acs.jctc.6b00691), \na replica exchange method recently introduced to enhance the sampling of a probability distribution.\nThis scripts takes a standard Gromacs input, that consists of:  \n* A simulation settings file (.mdp)\n* An initial configuration file (.pdb)\n* A topology file (.top)\n* A forcefield folder, here we have tested charmm22* and charmm36 but any charmm forcefield *should* work.  \n\nThe result are modified files for the dimer replicas. See the examples folder for a quickstart, and \nthe doc folder for the inner workings of the script. A paper will be shortly published to explain in details \nhow this is done and show some benchmark and new tests of Dimer Metadynamics.\n\n\nThis is a python2.7 code, to install it remember to use the correct pip version (i.e. pip2.7).\n\n# Auxiliary scripts\n\nThere are also two support scripts that help setting up and controlling \nthe simulation. \n\n## plread\n\nplread scans through plumed.*.dat files in search for the keyword given as \nargument and then allows to edit the value in each of the file with a single command.\n\n## tune_replicas\n\ntune_replicas is a script that given the parameters of the first replica will create a number \nof replicas with parameters so that the exchange probabilities are close to the target value.\n",
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        "license": "GPL",
        "maintainer": "",
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        "name": "dimerizer",
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        "summary": "The dimerizer script for Dimer simulations in Gromacs",
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