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Fast time-reversible algorithms for molecular dynamics of rigid-body systems.
- Source :
- Journal of Chemical Physics; 6/21/2012, Vol. 136 Issue 23, p234105, 8p, 1 Chart, 2 Graphs
- Publication Year :
- 2012
-
Abstract
- In this paper, we present time-reversible simulation algorithms for rigid bodies in the quaternion representation. By advancing a time-reversible algorithm [Y. Kajima, M. Hiyama, S. Ogata, and T. Tamura, J. Phys. Soc. Jpn. 80, 114002 (2011)] that requires iterations in calculating the angular velocity at each time step, we propose two kinds of iteration-free fast time-reversible algorithms. They are easily implemented in codes. The codes are compared with that of existing algorithms through demonstrative simulation of a nanometer-sized water droplet to find their stability of the total energy and computation speeds. [ABSTRACT FROM AUTHOR]
Details
- Language :
- English
- ISSN :
- 00219606
- Volume :
- 136
- Issue :
- 23
- Database :
- Complementary Index
- Journal :
- Journal of Chemical Physics
- Publication Type :
- Academic Journal
- Accession number :
- 77656850
- Full Text :
- https://doi.org/10.1063/1.4729284