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        "author": "Sondre K. Schnell",
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        "description": "# pykbi: Python module to work on radial distribution functions and Kirkwood-Buff integrals\n\nKirkwood-Buff theory bridges microscopic structure and macroscopic properties\nof isotropic liquids. The classical version of the theory deals with open and infinite\nsystems\\[[1](#KB1951)\\], while the new correction allows us to work on closed and finite\nsystems\\[[2](#Kruger2013)\\]. The code contains modules to correct finite-size effects in Radial\nDistribution functions (RDFs) from Molecular Simulations, and integrate RDFs\nobtained from both open and closed ensembles. \n\nThe methods in this module is included in the references below. `pykbi` works\nwith radial distribution functions obtained from various softwares, so it is up\nto the user to read in and make radial distance and the pair correlation\nfunction available as vectors. The integral can be done for both open and\nclosed systems.  In addition, it has included correction methods to correct for\nfinite-size effects.\n\nThis package accompanies the paper \"Kirkwood-Buff integrals from molecular simulation\"\n\\[[3](#dawass2019)\\].\n\n## Installation\n\nThe program can be installed from pip, using:\n\n```bash\npip3 install pykbi\n```\n\nor it can be installed directly from github:\n\n```bash\npip3 install git+git://github.com/sondresc/pykbi.git\n```\n\nor you can clone the code, and install manually:\n\n```bash\ngit clone https://github.com/sondresc/pykbi\ncd pykbi\npython setup.py install\n```\n\n## References\n1. <a name=\"KB1951\" />[J. G. Kirkwood and F. P. Buff, *J. Chem. Phys.* **19**, 774(1951).](https://doi.org/10.1063/1.1748352)\n1. <a name=\"Kruger2013\" />[P. Kruger, S. K. Schnell, D. Bedeaux, S. Kjelstrup, T. J. H. Vlugt, J.-M. Simon, *J. Phys. Chem. Lett.* **4**, 2(2013).](https://doi.org/10.1021/jz301992u)\n1. <a name=\"dawass2019\" />[N. Dawass, P. Kruger, S. K. Schnell, J.-M. Simon, T. J. H. Vlugt, *Fluid Phase Equilibria* **486**, (2019).](https://doi.org/10.1016/j.fluid.2018.12.027)\n\n\n",
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        "name": "pykbi",
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        "summary": "Integrate Radial distribution functions, and calculate Kirkwood-Buff integrals from open and closed systems",
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