Method for enhanced sampling in the simulations of dynamical systems

Igor M. Svishchev, Peter G. Kusalik
1999 Physical review. E, Statistical physics, plasmas, fluids, and related interdisciplinary topics  
An algorithm for enhanced configurational sampling in molecular dynamics simulations based on stochastic scaling of the intermolecular potential is described. It is implemented in simulations of homogeneous nucle ation of a supercooled molecular liquid, carbon dioxide, resulting in significant savings of computer time. This method preserves a canonical form for the potential energy distribution and does not alter average dynamical properties for equilibrium systems. �S1063-651X�99�06603-9�
doi:10.1103/physreve.59.3753 fatcat:2yyzrqwdqratfdiz27f6hwldei