Welcome to gmx_clusterByFeatures’ documentation

gmx_clusterByFeatures can be used to cluster the conformations of a molecule in a molecular dynamics trajectory using collection of features. The features could be any quantity as a function of time such as Projections of eigenvector from PCA or dihedral-PCA, distances, angles, channel radius etc.

Installation on Linux and MacOS

sudo pip3 install gmx-clusterByFeatures

No dependency on GROMACS. Just install it and use it.