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 manual page for the program can be viewed here.
The software is also available on Github.
Please contact me with questions, bug reports, comments, etc.