P-SHAKE: A quadratically convergent SHAKE in O(n2)
Abstract
An algorithm for solving arbitrary linear constraints in molecular dynamics simulations of rigid and semi-rigid molecules is presented. The algorithm - P-SHAKE - is a modified version of the SHAKE [J.-P. Ryckaert, G. Ciccotti, H.J.C. Berendsen, Numerical integration of the cartesian equations of motion of a system with constraints: Molecular dynamics of n-alkanes, J. Comput. Phys. 23 (1977) 327-341.] algorithm with a preconditioner applied which effectively de-couples the constraint equations. It achieves quadratic convergence, as does M-SHAKE [V. Kräutler, W.F. van Gunsteren, P.H. Hünenberger, A fast SHAKE algorithm to solve distance constraint equations for small molecules in molecular dynamics simulations. J. Comput. Chem. 22 (5) (2001) 501-508.], yet at a cost of only O(n2) operations per iteration, as opposed to O(n3) per iteration for M-SHAKE. The algorithm is applied to simulations of rigid water, DMSO, chlorophorm and non-rigid ethane and cyclohexane and is shown to be faster than M-SHAKE by up to a factor of three for relatively small error tolerances.
- Publication:
-
Journal of Computational Physics
- Pub Date:
- January 2007
- DOI:
- 10.1016/j.jcp.2006.05.032
- Bibcode:
- 2007JCoPh.220..740G