Residual Energies Contributions Copyright (c) 2012, Onur Varol http://onurvarol.com
Usage: residual_energy [OPTIONS] -nc Nresidue: number of residue -f Nrame : number of frame -cmap CMAP : name of contact map file which has 0-1 values in every column and rows (default "cmap_temp.pr") -dr Dr file : name of the displacement value file which has nc row, f column (default "dr_temp.pr") -out Out file: name of the output file of the algoritm (default "U_all.pr")
Algorithm: Algorithm generates contribution of each residues to internal energy using displacement of residues during MD simulations. Pairwise correlations are generated using GNM [1].
[1] Burak Erman. 2011. Relationship between ligand binding sites, protein architecture and correlated paths of energy and conformational fluctuations.
Please see the file LICENSE for terms of use.