PLUMED

PLUMED is an open-source library implementing enhanced-sampling algorithms, various free-energy methods, and analysis tools for molecular dynamics simulations. It is designed to be used together with ACEMD, AMBER, DL_POLY, GROMACS, LAMMPS, NAMD, OpenMM, ABIN, CP2K, i-PI, PINY-MD, and Quantum ESPRESSO, but it can also be used together with analysis and visualization tools VMD, HTMD, and OpenPathSampling.^[1][2]

PLUMED

Developer(s)	Max Bonomi, Giovanni Bussi, Carlo Camilloni, Gareth Tribello
Initial release	2009; 16 years ago (2009)
Stable release	2.9.3 / January 21, 2025; 3 months ago (2025-01-21)
Repository	github.com/plumed/plumed2
Written in	C++ (bindings also available for C, Fortran, and Python)
Operating system	Linux, macOS
Type	Molecular dynamics
License	GNU LGPL
Website	www.plumed.org

In addition, PLUMED can be used as a standalone tool for analysis of molecular dynamics trajectories. A graphical user interface named METAGUI is available.^[3]

Collective variables

PLUMED offers a large collection of collective variables that serve as descriptions of complex processes that occur during molecular dynamics simulations, for example angles, positions, distances, interaction energies, and total energy.^[4]