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

TL;DR

PLUMED is a versatile, portable plugin designed to facilitate free-energy calculations in molecular dynamics simulations, supporting various methods and compatible with multiple MD engines for biological and other systems.

Contribution

It introduces a flexible, easy-to-integrate plugin that enables advanced free-energy calculations across different molecular dynamics codes using modern techniques.

Findings

Supports multiple free-energy methods like metadynamics and umbrella sampling

Compatible with various MD engines through simple patching

Written in ANSI-C for easy interfacing with Fortran and C/C++

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 particular focus on biological problems, and using state-of-the-art methods such as metadynamics, umbrella sampling and Jarzynski-equation based steered MD. The present software, written in ANSI-C language, can be easily interfaced with both fortran and C/C++ codes.