GitHub - rolandschulz/2pt

Branches Tags

Name		Name	Last commit message	Last commit date
Latest commit History 2 Commits
grompy		grompy
README		README
auto_corr3.py		auto_corr3.py
auto_corr3_c.pyx		auto_corr3_c.pyx
entropie.nb		entropie.nb
entropie2.nb		entropie2.nb
entropie3.nb		entropie3.nb
entropie4.nb		entropie4.nb
entropie_rot.nb		entropie_rot.nb
matrix.py		matrix.py
setup.py		setup.py

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Computes 2PT Entropy. If you use these scripts please cite DOI: 10.1021/ja206839u

To install requires: 
- Gromacs 4.0.5 with shared libraries (see https://github.com/GromPy/GromPy for how to get a proper Gromacs installation). 
  A modified grompy is packaged with the script thus grompy does not have to be installed
- Scipy
- cython
- Mathematica

To install: 
python setup.py

To run:
- python auto_corr3.py
- Then open these files in Mathematica