swMATH ID: 6050
Software Authors: Massimiliano Bonomi, Davide Branduardi, Giovanni Bussi, Carlo Camilloni, Davide Provasi, Paolo Raiteri, Davide Donadio, Fabrizio Marinelli, Fabio Pietrucci, Ricardo A. Broglia, Michele Parrinello
Description: PLUMED: a portable plugin for free-energy calculations with molecular dynamics. Here we present a program aimed at free-energy calculations in molecular systems. It consists of a series of routines that can be interfaced with the most popular classical molecular dynamics (MD) codes through a simple patching procedure. This leaves the possibility for the user to exploit many different MD engines depending on the system simulated and on the computational resources available. Free-energy calculations can be performed as a function of many collective variables, with a particular focus on biological problems, and using state-of-the-art methods such as metadynamics, umbrella sampling and Jarzynski-equation based steered MD. The present software, written in ANSI-C language, can be easily interfaced with both fortran and C/C++ codes.
Homepage: http://cpc.cs.qub.ac.uk/summaries/AEEE_v1_0.html
Keywords: Free Energy; Molecular Dynamics; Proteins; Umbrella Sampling; Metadynamics
Related Software: Gromacs; NAMD; AMBER; VMD; OpenMM; DESMOND; LAMMPS; CHARMM; cookiecutter; CPPTRAJ; pdb-tools; Python; PyMOL; PyTraj; Mdtraj; MDAnalysis; taurenmd; DL_POLY; WHAM; P-LINCS
Cited in: 1 Publication

Cited in 1 Serial

1 Acta Mechanica Sinica

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