Fast time-reversible algorithms for molecular dynamics of rigid-body systems.
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.
Graduate School of Engineering, Nagoya Institute of Technology, Nagoya, Aichi 466-8555, Japan. y-kajima@nifty.com
Yasuhiro
Y
Kajima
Miyabi
M
Hiyama
Shuji
S
Ogata
Ryo
R
Kobayashi
Tomoyuki
T
Tamura