Calculation of configurational entropy differences from conformational ensembles using Gaussian mixtures

We have developed a novel method to estimate configurational entropy from conformational ensembles (preferably from torsion angle trajectories) by fitting a multidimensional Gaussian mixture. A short description of the method is available here. The full details can be found in:

Gergely Gyimesi, Péter Závodszky, and András Szilágyi:
Calculation of configurational entropy differences from conformational ensembles using Gaussian mixtures
J. Chem. Theory Comput., 13(1):29-41. (2017)
DOI: 10.1021/acs.jctc.6b00837 ACS e-print PubMed

An implementation of the method in Python/Numpy can be downloaded from here.

gmentro.py.tar.gz (uploaded on November 30, 2016)

The archive contains the gmentro.py program, a helper program to extract torsion angle trajectories from Gromacs simulation outputs, and documentation.

The manual page for the program can be viewed here.

Please contact me with questions, bug reports, comments, etc.