PLUMED

Introduction

PLUMED is an open source library for free energy calculations in molecular systems which works together with some of the most popular molecular dynamics engines. Free energy calculations can be performed as a function of many order parameters with a particular focus on biological problems, using state of the art methods such as metadynamics, umbrella sampling and Jarzynski-equation based steered MD. The software, written in C++, can be easily interfaced with both fortran and C/C++ codes.

Installed version

The currently installed version of PLUMED is 2.2.3.

Using PLUMED on the HPC cluster

If you want to use PLUMED on the HPC cluster you will have to load its corresponding module first. You can do that with the command:

module load PLUMED

After succesfully loading the module, PLUMED is ready to be used. The command syntax looks like this:

plumed [command] -h|--help: to print help for a specific command

Documentation

You can find manuals for PLUMED here.