Programs in Physics & Physical Chemistry
|[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.|
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.
Implementation of various enhanced sampling techniques.
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.
Depending on the number of atoms, the method chosen and the collective variables used.
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