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physics.comp-ph2013★ 3.9k cited
PLUMED 2: New feathers for an old bird
Gareth A. Tribello, Massimiliano Bonomi, Davide Branduardi +2
Enhancing sampling and analyzing simulations are central issues in molecular simulation. Recently, we introduced PLUMED, an open-source plug-in that provides some of the most popul…
physics.comp-ph2013★ 277 cited
Hamiltonian replica-exchange in GROMACS: a flexible implementation
Giovanni Bussi
A simple and general implementation of Hamiltonian replica exchange for the popular molecular-dynamics software GROMACS is presented. In this implementation, arbitrarily different…