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[Licence| Download | New Version Template] aeee_v1_0.tar.gz(2004 Kbytes)
Manuscript Title: PLUMED: a portable plugin for free-energy calculations with molecular dynamics
Authors: Massimiliano Bonomi, Davide Branduardi, Giovanni Bussi, Carlo Camilloni, Davide Provasi, Paolo Raiteri, Davide Donadio, Fabrizio Marinelli, Fabio Pietrucci, Ricardo A. Broglia, Michele Parrinello
Program title: PLUMED
Catalogue identifier: AEEE_v1_0
Distribution format: tar.gz
Journal reference: Comput. Phys. Commun. 180(2009)1961
Programming language: ANSI-C.
Computer: Any computer capable of running an executable produced by GCC compiler.
Operating system: Linux operating system, Unix OS-es.
RAM: Depending on the number of atoms, the method chosen and the collective variables used
Keywords: Free Energy, Molecular Dynamics, Proteins, Umbrella Sampling, Metadynamics.
PACS: 82.39.Rt, 87.10.Tf, 87.15.ap.
Classification: 23.

External routines: Must be interfaced with a MD code (such as GROMACS, NAMD, DLPOLY or SANDER)

Nature of problem:
Calculation of free-energy surfaces for biological and condensed matter systems.

Solution method:
Implementation of various enhanced sampling techniques.

Unusual features:
PLUMED is not a stand-alone program but it must be interfaced with a MD code (such as GROMACS, NAMD, DLPOLY or SANDER) that needs to be recompiled. Each interface is provided in a patch form.

Running time:
Depending on the number of atoms, the method chosen and the collective variables used.