The DOI matches its Crossref record.
A Leap-frog Algorithm for Stochastic Dynamics
Abstract
A third-order algorithm for stochastic dynamics (SD) simulations is proposed, identical to the powerful molecular dynamics leap-frog algorithm in the limit of infinitely small friction coefficient γ. It belongs to the class of SD algorithms, in which the integration time step Δt is not limited by the condition Δt ≤ γ−1, but only by the properties of the systematic force. It is shown how constraints, such as bond length or bond angle constraints, can be incorporated in the computational scheme. It is argued that the third-order Verlet-type SD algorithm proposed earlier may be simplified without loosing its third-order accuracy. The leap-frog SD algorithm is proven to be equivalent to the verlet-type SD algorithm. Both these SD algorithms are slightly more economical on computer storage than the Beeman-type SD algorithm.
Overview
The claims and statistics of this paper haven’t been checked yet.
Run the check — free, no account needed. It reads the open-access text and checks the sources it cites.
Integrity signals
Registry
Cites
Statistics
Verification
Claims the paper makes
The claims and statistics of this paper haven’t been checked yet.
Run the check — free, no account needed. It reads the open-access text and checks the sources it cites.
Self-check
Percentages, sums and reported differences re-computed from the paper’s own numbers.
The self-check needs the paper’s full text.
Citations
Cited by
Computer Simulation of Liquids
Allen, M. P., & Tildesley, D. J. (2017) · doi:10.1093/oso/9780198803195.001.0001 · Cited by 20,945
CHARMM-GUI Martini Maker for Coarse-Grained Simulations with the Martini Force Field
Qi, Y., Ingólfsson, H. I., Cheng, X., Lee, J., Marrink, S. J., & Im, W. (2015) · Journal of Chemical Theory and Computation · doi:10.1021/acs.jctc.5b00513 · Cited by 494
Versatile object-oriented toolkit for coarse-graining applications
Rühle, V., Junghans, C., Lukyanov, A., Kremer, K., & Andrienko, D. (2009) · Journal of Chemical Theory and Computation · doi:10.1021/ct900369w · Cited by 485
Accelerated Poisson–Boltzmann calculations for static and dynamic systems
Luo, R., David, L., & Gilson, M. K. (2002) · Journal of Computational Chemistry · doi:10.1002/jcc.10120 · Cited by 462
Accurate calculation of the absolute free energy of binding for drug molecules
Aldeghi, M., Heifetz, A., Bodkin, M. J., Knapp, S., & Biggin, P. C. (2016) · Chemical Science · doi:10.1039/c5sc02678d · Cited by 347
Metadata
- Authors
- Van Gunsteren, W. F., & Berendsen, H. J. C.
- Venue
- Molecular Simulation
- Publisher
- Informa UK Limited
- Published
- 1988-03
- Volume
- 1
- Issue
- 3
- Pages
- 173-185
- ISSN
- 0892-7022 (ISSN-L)
- 1029-0435
- OpenAlex
- W2107572441
- Cited by
- 1,469
- References
- 0
- FWCI
- 7.41
- Type
- journal article
- Language
- en
- Open access
- closed
About these checks
Registry, retraction, Cites and statistics results are computed, not judged, with one exception: a printed reference that no index lists is read once by a model before it counts as a citation error. Claims are extracted by a model and kept only when their quote appears verbatim in the text; each cited source is then checked, with a model’s help, for whether it says what the claim relies on. Those verdicts can be wrong — read the claim’s quote and the cited source before relying on one.
Statistics and arithmetic are recomputed, not judged.
Confidence bands are shown only for fields calibrated on our annotated test set. None is calibrated yet, so no band is shown.
What counts as a claim ›How we measure confidence ›How we check this ›
Are you an author, or do you see a problem with this page? Request a review
How to cite
Cite CoChat for the checks on this page, and the paper for its own findings.
- This page
- CoChat. (2026). Citation check: A Leap-frog Algorithm for Stochastic Dynamics. https://app.cochat.ai/papers/10.1080/08927028808080941
- The paper
- Van Gunsteren, W. F., & Berendsen, H. J. C. (1988). A Leap-frog Algorithm for Stochastic Dynamics. Molecular Simulation. https://doi.org/10.1080/08927028808080941
Data sources
Bibliographic data: Semantic Scholar, OpenAlex, Crossref.
Contains information from the Semantic Scholar Academic Graph Datasets, made available under the ODC Attribution License (ODC-BY 1.0).
Semantic Scholar’s data is described in: Kinney, R., et al. (2023). The Semantic Scholar Open Data Platform. arXiv:2301.10140.
