caa a22 4500 467891850 CHVBK 20180406152751.0 cr unu---uuuuu 170328e20060601xx s 000 0 eng 10.1007/s10955-006-9090-2 doi (NATIONALLICENCE)springer-10.1007/s10955-006-9090-2 Equilibrium Sampling From Nonequilibrium Dynamics [Elektronische Daten] [Mathias Rousset, Gabriel Stoltz] We present some applications of an Interacting Particle System (IPS) methodology to the field of Molecular Dynamics. This IPS method allows several simulations of a nonequilibrium random process to keep closer to equilibrium at each time, thanks to a selection mechanism based on the relative virtual work induced on the system. It is therefore an efficient improvement of usual nonequilibrium simulations, which can be used to compute canonical averages, free energy differences, and typical transitions paths. Springer Science+Business Media, Inc., 2006 Non-equilibrium molecular dynamics nationallicence interacting particle system nationallicence genetic algorithms nationallicence free energy estimation nationallicence Rousset Mathias Laboratoire Statistique et Probabilités, Université Paul Sabatier 118, Route de Narbonne, 31062, Toulouse Cedex 4, France aut Stoltz Gabriel CERMICS, Ecole Nationale des Ponts et Chaussées, 6/8 avenue Blaise Pascal, 77455, Marne-la-Vallée, France aut Journal of Statistical Physics Kluwer Academic Publishers-Plenum Publishers; http://www.springer-ny.com 123/6(2006-06-01), 1251-1272 0022-4715 123:6<1251 2006 123 10955 https://doi.org/10.1007/s10955-006-9090-2 text/html Onlinezugriff via DOI 1 research-article jats NATIONALLICENCE 856 40 https://doi.org/10.1007/s10955-006-9090-2 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Rousset Mathias Laboratoire Statistique et Probabilités, Université Paul Sabatier 118, Route de Narbonne, 31062, Toulouse Cedex 4, France aut NATIONALLICENCE 700 1- Stoltz Gabriel CERMICS, Ecole Nationale des Ponts et Chaussées, 6/8 avenue Blaise Pascal, 77455, Marne-la-Vallée, France aut NATIONALLICENCE 773 0- Journal of Statistical Physics Kluwer Academic Publishers-Plenum Publishers; http://www.springer-ny.com 123/6(2006-06-01), 1251-1272 0022-4715 123:6<1251 2006 123 10955 Metadata rights reserved Springer special CC-BY-NC licence nationallicence BK010053 XK010053 XK010000 NATIONALLICENCE NATIONALLICENCE NL-springer