Settle: An analytical version of the SHAKE and RATTLE algorithm for rigid water models
Article first published online: 7 SEP 2004
Copyright © 1992 John Wiley & Sons, Inc.
Journal of Computational Chemistry
Volume 13, Issue 8, pages 952–962, October 1992
How to Cite
Miyamoto, S. and Kollman, P. A. (1992), Settle: An analytical version of the SHAKE and RATTLE algorithm for rigid water models. J. Comput. Chem., 13: 952–962. doi: 10.1002/jcc.540130805
- Issue published online: 7 SEP 2004
- Article first published online: 7 SEP 2004
- Manuscript Accepted: 25 FEB 1992
- Manuscript Received: 9 DEC 1991
An analytical algorithm, called SETTLE, for resetting the positions and velocities to satisfy the holonomic constraints on the rigid water model is presented. This method is still based on the Cartesian coordinate system and can be used in place of SHAKE and RATTLE. We implemented this algorithm in the SPASMS package of molecular mechanics and dynamics. Several series of molecular dynamics simulations were carried out to examine the performance of the new algorithm in comparison with the original RATTLE method. It was found that SETTLE is of higher accuracy and is faster than RATTLE with reasonable tolerances by three to nine times on a scalar machine. Furthermore, the performance improvement ranged from factors of 26 to 98 on a vector machine since the method presented is not iterative. © 1992 by John Wiley & Sons, Inc.