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Multiple time scale simulation of a flexible model of CO2.
- Source :
-
Journal of Chemical Physics . 5/1/1994, Vol. 100 Issue 9, p6368. 4p. - Publication Year :
- 1994
-
Abstract
- The reference system propagator algorithm of Tuckerman et 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. [ABSTRACT FROM AUTHOR]
- Subjects :
- *COLLISIONS (Physics)
*ALGORITHMS
Subjects
Details
- Language :
- English
- ISSN :
- 00219606
- Volume :
- 100
- Issue :
- 9
- Database :
- Academic Search Index
- Journal :
- Journal of Chemical Physics
- Publication Type :
- Academic Journal
- Accession number :
- 7618803
- Full Text :
- https://doi.org/10.1063/1.467046