Journal of Chemical Physics, Vol.100, No.9, 6368-6371, 1994
Multiple Time-Scale Simulation of a Flexible Model of CO2
The reference system propagator algorithm of Tuckerman ct al. is applied to a simple model of flexible CO2. The forces are broken up according to three different time scales corresponding to the internal motion, short-range impulsive collisions, and long-range interactions, and three time steps are introduced to integrate the equations of motion. The use of this scheme allows a factor of 8 to 12 to be saved in CPU time over standard integration schemes.
Keywords:MOLECULAR-DYNAMICS ALGORITHM;SYSTEMS