PLUMED: A portable plugin for free-energy calculations with molecular dynamics

Massimiliano Bonomi, Davide Branduardi, Giovanni Bussi, Carlo Camilloni, Davide Provasi, Paolo Raiteri, Davide Donadio, Fabrizio Marinelli, Fabio Pietrucci, Ricardo A. Broglia, 8 and Michele Parrinello Computational Science, Department of Chemistry and Applied Biosciences, ETH Zurich, USI Campus, via G. Buffi 13, 6900 Lugano, Switzerland Università di Modena e Reggio Emilia and INFM-CNR-S3, via Campi 213/A, 41100 Modena, Italy Department of Physics, University of Milan and INFN sez. Milano, via Celoria 16, Milano 20133, Italy Dept. of Structural and Chemical Biology, Mount Sinai School of Medicine, 1425 Madison Avenue, New York, NY 10029-6574, USA NRI and Dept. of Applied Chemistry, GPO Box U1987, 6845 Perth (WA), Australia Department of Chemistry, University of California Davis, One Shields Avenue, Davis, California 95616, USA International School for Advanced Studies (SISSA), Via Beirut 2-4, 34014 Trieste, Italy The Niels Bohr Institute, University of Copenhagen, Blegdamsvej 17, DK-2100 Copenhagen, Denmark