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:
An implementation of the method in Python/Numpy can be downloaded from here.
gmentro.py.tar.gz (uploaded on February 10, 2021)
The archive contains the gmentro.py program, a helper program to extract torsion angle trajectories from Gromacs simulation outputs, and documentation.
The software is also available on Github.
Please contact me with questions, bug reports, comments, etc.