Physics – Condensed Matter – Statistical Mechanics
Scientific paper
2007-10-17
J. Chem. Phys. 128, 136102 (2008)
Physics
Condensed Matter
Statistical Mechanics
2 pages, 1 figure. Added clarifying comments. Accepted for publication in the Journal of Chemical Physics
Scientific paper
10.1063/1.2889937
Hamiltonian splitting methods are an established technique to derive stable and accurate integration schemes in molecular dynamics, in which additional accuracy can be gained using force gradients. For rigid bodies, a tradition exists in the literature to further split up the kinetic part of the Hamiltonian, which lowers the accuracy. The goal of this note is to comment on the best combination of optimized splitting and gradient methods that avoids splitting the kinetic energy. These schemes are generally applicable, but the optimal scheme depends on the desired level of accuracy. For simulations of liquid water it is found that the velocity Verlet scheme is only optimal for crude simulations with accuracies larger than 1.5%, while surprisingly a modified Verlet scheme (HOA) is optimal up to accuracies of 0.4% and a fourth order gradient scheme (GIER4) is optimal for even higher accuracies.
Omelyan Igor P.
Schofield Jeremy
Zon Ramses van
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