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

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