Peter Minary, Glenn J. Martyna, et al.
Journal of Chemical Physics
The reference system propagator algorithm of Tuckerman et al. is applied to a simple model of fexible 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. © 1994 American Institute of Physics.
Peter Minary, Glenn J. Martyna, et al.
Journal of Chemical Physics
Mark E. Tuckerman, Michele Parrinello
The Journal of Chemical Physics
Eric Bohm, Abhinav Bhatele, et al.
IBM J. Res. Dev
Tang-Qing Yu, José Alejandre, et al.
Chemical Physics