Reply to Comment on: Reversible multiple time scale molecular dynamics
- 1 August 1993
- journal article
- research article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 99 (3) , 2278-2279
- https://doi.org/10.1063/1.465242
Abstract
In response to the comment by Toxvaerd [J. Chem. Phys. 99, XXX (1993)], it is shown that two simple integrators, position Verlet and velocity Verlet, derived as introductory examples give rise to distinct trajectories. Leap‐frog forms are derived for the integrators and using operator algebra the true relationship between the two trajectories are determined. The trajectories do not diverge as a function of time but mirror each other. This was not pointed out in the original paper but it is presented here in response to the comment. The simpler analysis of the Toxvaerd comment does not correctly define this relationship and incorrectly implies that the two methods generate identical trajectories.Keywords
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