positionalmi

Code for calculation and analysis of positional mutual information.

Consists of two main files:

1. displacementMatrixMaker-Calculates the displacement from a folder of Gromacs xtcs and produces numpy matrices as a .npy of the displacement matrix

2. numpy_mi-calculates the MI by column from an npy file

This code and its use is described in the following publication: George A. Cortina and Peter M. Kasson, Excess Positional Mutual Information Predicts Both Local and Allosteric Mutations Affecting Beta Lactamase Drug Resistance, Bioinformatics, 2016, doi: 10.1093/bioinformatics/btw492