1096-987X/asset/JCC_centre.gif?v=1&s=b0d6b2f567f5e92bfd33499dcef2c15d54c9375d)
LINCS: A linear constraint solver for molecular simulations
Article first published online: 7 DEC 1998
DOI: 10.1002/(SICI)1096-987X(199709)18:12<1463::AID-JCC4>3.0.CO;2-H
Copyright © 1997 John Wiley & Sons, Inc.
1096-987X/asset/cover.gif?v=1&s=4429aac2462ebd499c13b3d7fe983679c5767778 "Journal of Computational Chemistry")
Additional Information
How to Cite
Hess, B., Bekker, H., Berendsen, H. J. C. and Fraaije, J. G. E. M. (1997), LINCS: A linear constraint solver for molecular simulations. J. Comput. Chem., 18: 1463–1472. doi: 10.1002/(SICI)1096-987X(199709)18:12<1463::AID-JCC4>3.0.CO;2-H
Publication History
- Issue published online: 7 DEC 1998
- Article first published online: 7 DEC 1998
- Manuscript Accepted: 15 FEB 1997
- Manuscript Received: 12 JAN 1996
- Abstract
- Cited By
Keywords:
- constraints;
- molecular dynamics;
- Langevin dynamics;
- SHAKE
Abstract
In this article, we present a new LINear Constraint Solver (LINCS) for molecular simulations with bond constraints. The algorithm is inherently stable, as the constraints themselves are reset instead of derivatives of the constraints, thereby eliminating drift. Although the derivation of the algorithm is presented in terms of matrices, no matrix matrix multiplications are needed and only the nonzero matrix elements have to be stored, making the method useful for very large molecules. At the same accuracy, the LINCS algorithm is three to four times faster than the SHAKE algorithm. Parallelization of the algorithm is straightforward. © 1997 John Wiley & Sons, Inc. J Comput Chem18: 1463–1472, 1997