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README.md

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[![Build Status](https://travis-ci.org/KurtzmanLab/SSTMap.svg?branch=master)](https://travis-ci.org/KurtzmanLab/SSTMap)
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[![Build Status]([![Build Status](https://travis-ci.org/kamran-haider/SSTMap.svg?branch=v1.1_dev)](https://travis-ci.org/kamran-haider/SSTMap))
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[![Anaconda-Server Badge](https://anaconda.org/solvationtools/sstmap/badges/installer/conda.svg)](https://conda.anaconda.org/solvationtools)
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[![Anaconda-Server Badge](https://anaconda.org/solvationtools/sstmap/badges/downloads.svg)](https://anaconda.org/solvationtools/sstmap)
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[![DOI for Citing SSTMap](https://img.shields.io/badge/DOI-10.1021%2Fj.jctc.2017.11.021-blue.svg)](http://doi.org/10.1021/acs.jctc.7b00592)
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You can install the latest development version from the GitHub repository by executing
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```
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pip install git+git://github.com/kurtzmanlab/sstmap.git@v1.0#egg=sstmap
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pip install git+git://github.com/kurtzmanlab/sstmap.git@1.1.0#egg=sstmap
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```
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You can also download the release package manually from GitHub, unzip it, navigate into the directory, and execute the command:
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```bash
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https://github.com/KurtzmanLab/SSTMap/archive/v1.0.tar.gz or https://github.com/KurtzmanLab/SSTMap/archive/v1.0.zip
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tar -xvf v1.0.tar.gz or unzip v1.0.zip
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https://github.com/KurtzmanLab/SSTMap/archive/1.1.0.tar.gz or https://github.com/KurtzmanLab/SSTMap/archive/1.1.0.zip
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tar -xvf 1.1.0.tar.gz or unzip 1.0.0.zip
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cd SSTMap-1.0
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python setup.py install
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```
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```
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**For the release version:**
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```
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git checkout tags/v1.0
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git checkout tags/1.1.0
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python setup.py install
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```
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**For the developmental version:**
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-------------
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* Steven Ramsey <vpsramsey@gmail.com>
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* Anthony Cruz Balberdi <anthonycruzpr@gmail.com>
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* Tobias Wulsdorf <tobias.wulsdorf@pharmazie.uni-marburg.de>
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Principal Investigators
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---------------------
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----------
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Please cite the following when you use this software.
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[1] Crystal N. Nguyen, Michael K. Gilson, Tom Young. Structure and Thermodynamics of Molecular Hydration via Grid Inhomogeneous Solvation Theory. eprint arXiv:1108.4876, (2011).
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[1] Haider K, Cruz A, Ramsey S, Gilson M. and Kurtzman T. Solvation Structure and Thermodynamic Mapping (SSTMap): An Open-Source, Flexible Package for the Analysis of Water in Molecular Dynamics Trajectories. J. Chem. Theory Comput. (10.1021/acs.jctc.7b00592) 2017.
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[2] Crystal N. Nguyen, Michael K. Gilson, Tom Young. Structure and Thermodynamics of Molecular Hydration via Grid Inhomogeneous Solvation Theory. eprint arXiv:1108.4876, (2011).
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[2] Crystal N. Nguyen, Tom Kurtzman Young, and Michael K. Gilson. Grid inhomogeneous solvation theory: hydration structure and thermodynamics of the miniature receptor cucurbit[7]uril. J. Chem. Phys. 137, 044101 (2012)
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[3] Crystal N. Nguyen, Tom Kurtzman Young, and Michael K. Gilson. Grid inhomogeneous solvation theory: hydration structure and thermodynamics of the miniature receptor cucurbit[7]uril. J. Chem. Phys. 137, 044101 (2012)
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[3] Haider K, Wickstrom L, Ramsey S, Gilson MK and Kurtzman T. Enthalpic Breakdown of Water Structure on Protein Active Site Surfaces. J Phys Chem B. 120:8743-8756, (2016). http://dx.doi.org/10.1021/acs.jpcb.6b01094.
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[4] Haider K, Wickstrom L, Ramsey S, Gilson MK and Kurtzman T. Enthalpic Breakdown of Water Structure on Protein Active Site Surfaces. J Phys Chem B. 120:8743-8756, (2016). http://dx.doi.org/10.1021/acs.jpcb.6b01094.
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[4] Themis Lazaridis. Inhomogeneous Fluid Approach to Solvation Thermodynamics. 1. Theory. The Journal of Physical Chemistry B 102 (18), 3531-3541, (1998). DOI: 10.1021/jp9723574
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[5] Themis Lazaridis. Inhomogeneous Fluid Approach to Solvation Thermodynamics. 1. Theory. The Journal of Physical Chemistry B 102 (18), 3531-3541, (1998). DOI: 10.1021/jp9723574
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