Modified RATTLE method for rigid body dynamics in Cartesian coordinates

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	Modified RATTLE method for rigid body dynamics in Cartesian coordinates
	Chen, Minxin
	2007-06-01
发表期刊	COMMUNICATIONS IN COMPUTATIONAL PHYSICS
ISSN	1815-2406
卷号	2 期号:3 页码:530-544
摘要	In this paper, we describe a modified RATTLE (M-RATTLE) method for rigid body dynamics directly in Cartesian coordinates. The M-RATTLE method introduces a new way of resetting the coordinates to satisfy the constraints at each step, which is designed for the rigid body dynamics calculations in the Cartesian coordinates. M-RATTLE is algebraically equivalent to the RATTLE method and the cost of performing rigid body dynamics by M-RATTLE is independent of the number of constraints. The interaction forces between atoms belonging to the same rigid molecule do not need to be computed and explicit expressions of the constraints of internal degrees of freedom are unnecessary. The performance and sampling results of the proposed method are compared with those of the symplectic splitting method for an isolated rigid benz molecule and for a cluster of twenty-seven benz molecules.
关键词	rigid body dynamics RATTLE method symplectic splitting method Cartesian formulation
语种	英语
WOS研究方向	Physics
WOS类目	Physics, Mathematical
WOS记录号	WOS:000246378800007
出版者	GLOBAL SCIENCE PRESS
引用统计
文献类型	期刊论文
条目标识符	http://ir.amss.ac.cn/handle/2S8OKBNM/4878
专题	中国科学院数学与系统科学研究院
通讯作者	Chen, Minxin
作者单位	Chinese Acad Sci, Inst Computat Math, Acad Math & Syst Sci, Beijing 100080, Peoples R China
推荐引用方式 GB/T 7714	Chen, Minxin. Modified RATTLE method for rigid body dynamics in Cartesian coordinates[J]. COMMUNICATIONS IN COMPUTATIONAL PHYSICS,2007,2(3):530-544.
APA	Chen, Minxin.(2007).Modified RATTLE method for rigid body dynamics in Cartesian coordinates.COMMUNICATIONS IN COMPUTATIONAL PHYSICS,2(3),530-544.
MLA	Chen, Minxin."Modified RATTLE method for rigid body dynamics in Cartesian coordinates".COMMUNICATIONS IN COMPUTATIONAL PHYSICS 2.3(2007):530-544.