Volume 2, Issue 3
Modified RATTLE Method for Rigid Body Dynamics in Cartesian Coordinates

M. Chen

DOI:

Commun. Comput. Phys., 2 (2007), pp. 530-544.

Published online: 2007-02

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  • Abstract

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.

  • Keywords

Rigid body dynamics, RATTLE method, symplectic splitting method, Cartesian formulation.

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COPYRIGHT: © Global Science Press

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@Article{CiCP-2-530, author = {}, title = {Modified RATTLE Method for Rigid Body Dynamics in Cartesian Coordinates}, journal = {Communications in Computational Physics}, year = {2007}, volume = {2}, number = {3}, pages = {530--544}, abstract = {

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.

}, issn = {1991-7120}, doi = {https://doi.org/}, url = {http://global-sci.org/intro/article_detail/cicp/7917.html} }
TY - JOUR T1 - Modified RATTLE Method for Rigid Body Dynamics in Cartesian Coordinates JO - Communications in Computational Physics VL - 3 SP - 530 EP - 544 PY - 2007 DA - 2007/02 SN - 2 DO - http://doi.org/ UR - https://global-sci.org/intro/article_detail/cicp/7917.html KW - Rigid body dynamics, RATTLE method, symplectic splitting method, Cartesian formulation. AB -

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.

M. Chen. (2020). Modified RATTLE Method for Rigid Body Dynamics in Cartesian Coordinates. Communications in Computational Physics. 2 (3). 530-544. doi:
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