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PYNORAMIX is a fast and efficient python library to analyze water structure and dynamics.
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ruvido/Pynoramix
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PYNORAMIX is a fast and efficient python library to analyze water structure and
dynamics.
Authors: Francesco Rao
Diego Prada-Gracia
Roman Schevchuk
Mail: pynoramix@gmail.com
Site: raolab.com
License: GPL
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#### Pynoramix v03.1
This software is able to reproduce the analysis proposed in the paper:
"Structural Inhomogeneity of Water by Complex Network Analysis."
Francesco Rao, Sean Garrett-Roe, and Peter Hamm.
J. Phys. Chem. B, 2010, 114 (47), pp 15598–15604.
Pynoramix is under development, bugs and suggestions should be sent to
pynoramix@gmail.com
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@@ Installation:
Make sure the files called pyn_anw and xtc2bin have executable rights and
compile pyn_fort.f90:
>>> f2py -c -m pyn_fort pyn_fort.f90
@@ Example run
An example run is found in the "example" directory. Running the script
example.py will produce a full analysis of a short tip4p-ew trajectory
md_test.xtc with topology tip4p_ew.pdb
For a complete review of the commands:
https://github.com/ruvido/Pynoramix/wiki
@@ Notes for Archlinux
Given the fact that pynoramix is written in pyhton-2, the package python2-numpy
needs to be installed. To compile the fortran part use then 'f2py2'.
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