PLUMED: A portable plugin for free-energy calculations with molecular dynamics

Published: 1 October 2009| Version 1 | DOI: 10.17632/ys3vrwbtzv.1
Massimiliano Bonomi, Davide Branduardi, Giovanni Bussi, Carlo Camilloni, Davide Provasi, Paolo Raiteri, Davide Donadio, Fabrizio Marinelli, Fabio Pietrucci, Ricardo A. Broglia, Michele Parrinello


This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018) Abstract Here we present a program aimed at free-energy calculations in molecular systems. It consists of a series of routines that can be interfaced with the most popular classical molecular dynamics (MD) codes through a simple patching procedure. This leaves the possibility for the user to exploit many different MD engines depending on the system simulated and on the computational resources available. Free-energy calculations can be performed as a function of many collective variables, with a partic... Title of program: PLUMED Catalogue Id: AEEE_v1_0 Nature of problem Calculation of free-energy surfaces for biological and condensed matter systems. Versions of this program held in the CPC repository in Mendeley Data AEEE_v1_0; PLUMED; 10.1016/j.cpc.2009.05.011 AEEE_v2_0; PLUMED 2; 10.1016/j.cpc.2013.09.018



Statistical Physics, Computational Physics, Thermodynamics