Article · Wikipedia archive · Last revised May 31, 2026

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.

Last revised
May 31, 2026
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≈ 1 min
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PLUMED
DevelopersMax Bonomi, Giovanni Bussi, Carlo Camilloni, Gareth Tribello
Initial release2009 (2009)
Stable release
2.9.3 / January 21, 2025 (2025-01-21)
Written inC++ (bindings also available for C, Fortran, and Python)
Operating systemLinux, macOS
TypeMolecular dynamics
LicenseGNU LGPL
Websitewww.plumed.org
Repositorygithub.com/plumed/plumed2

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.12

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

References

References

  1. Bonomi, Massimiliano; Branduardi, Davide; Bussi, Giovanni; Camilloni, Carlo; Provasi, Davide; Raiteri, Paolo; Donadio, Davide; Marinelli, Fabrizio; Pietrucci, Fabio (2009-10-01). "PLUMED: A portable plugin for free-energy calculations with molecular dynamics". Computer Physics Communications. 180 (10): 1961–1972. arXiv:0902.0874. Bibcode:2009CoPhC.180.1961B. doi:10.1016/j.cpc.2009.05.011. ISSN 0010-4655. S2CID 4852774.
  2. Tribello, Gareth A.; Bonomi, Massimiliano; Branduardi, Davide; Camilloni, Carlo; Bussi, Giovanni (2014-02-01). "PLUMED 2: New feathers for an old bird". Computer Physics Communications. 185 (2): 604–613. arXiv:1310.0980. Bibcode:2014CoPhC.185..604T. doi:10.1016/j.cpc.2013.09.018. ISSN 0010-4655. S2CID 17904052.
  3. Biarnés, Xevi; Pietrucci, Fabio; Marinelli, Fabrizio; Laio, Alessandro (2012-01-01). "METAGUI. A VMD interface for analyzing metadynamics and molecular dynamics simulations". Computer Physics Communications. 183 (1): 203–211. Bibcode:2012CoPhC.183..203B. doi:10.1016/j.cpc.2011.08.020. ISSN 0010-4655.
  4. "PLUMED: Introduction". www.plumed.org. Retrieved 2019-05-23.
External links