Equilibrium Sampling From Nonequilibrium Dynamics |
| |
| Authors: | Mathias Rousset Gabriel Stoltz |
| |
| Institution: | (1) Laboratoire Statistique et Probabilités, Université Paul Sabatier 118, Route de Narbonne, 31062 Toulouse Cedex 4, France;(2) CERMICS, Ecole Nationale des Ponts et Chaussées, 6/8 avenue Blaise Pascal, 77455 Marne-la-Vallée, France;(3) CEA/DAM Ile-de-France, BP 12, 91680 Bruyères-le-Chatel, France |
| |
| Abstract: | 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.
AMS: 65C05 65C35 80A10 |
| |
| Keywords: | Non-equilibrium molecular dynamics interacting particle system genetic algorithms free energy estimation |
| 本文献已被 SpringerLink 等数据库收录！ |
|
