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Metainference: A Bayesian Inference Method for Heterogeneous Systems
Massimiliano Bonomi, Carlo Camilloni, Andrea Cavalli +1
Modelling a complex system is almost invariably a challenging task. The incorporation of experimental observations can be used to improve the quality of a model, and thus to obtain…
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…
PLUMED: a portable plugin for free-energy calculations with molecular dynamics
M. Bonomi, D. Branduardi, G. Bussi +8
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 molecul…