Metadata-Version: 2.1
Name: pykbi
Version: 1.0.0
Summary: Integrate Radial distribution functions, and calculate Kirkwood-Buff integrals from open and closed systems
Home-page: UNKNOWN
Author: Sondre K. Schnell
Author-email: sondresc@gmail.com
License: UNKNOWN
Description: # pykbi: Python module to work on radial distribution functions and Kirkwood-Buff integrals
        
        Kirkwood-Buff theory bridges microscopic structure and macroscopic properties
        of isotropic liquids. The classical version of the theory deals with open and infinite
        systems\[[1](#KB1951)\], while the new correction allows us to work on closed and finite
        systems\[[2](#Kruger2013)\]. The code contains modules to correct finite-size effects in Radial
        Distribution functions (RDFs) from Molecular Simulations, and integrate RDFs
        obtained from both open and closed ensembles. 
        
        The methods in this module is included in the references below. `pykbi` works
        with radial distribution functions obtained from various softwares, so it is up
        to the user to read in and make radial distance and the pair correlation
        function available as vectors. The integral can be done for both open and
        closed systems.  In addition, it has included correction methods to correct for
        finite-size effects.
        
        
        ## Installation
        
        The program can be installed from pip, using:
        
        ```bash
        pip3 install pykbi
        ```
        
        or it can be installed directly from github:
        
        ```bash
        pip3 install git+git://github.com/sondresc/pykbi.git
        ```
        
        or you can clone the code, and install manually:
        
        ```bash
        git clone https://github.com/sondresc/pykbi
        cd pykbi
        python setup.py install
        ```
        
        ## References
        1. <a name="KB1951" />[J. G. Kirkwood and F. P. Buff, *J. Chem. Phys.* **19**, 774(1951).](https://doi.org/10.1063/1.1748352)
        1. <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)
        
Keywords: kirkwood-buff integral
Platform: UNKNOWN
Description-Content-Type: text/markdown
