The DOI matches its Crossref record; 14 of the 14 references it cites were found in a registry or an index.
A simple and effective Verlet-type algorithm for simulating Langevin dynamics
Open accessAbstract
We present a revision to the well known Störmer–Verlet algorithm for simulating second order differential equations. The revision addresses the inclusion of linear friction with associated stochastic noise, and we analytically demonstrate that the new algorithm correctly reproduces diffusive behaviour of a particle in a flat potential. For a harmonic oscillator, our algorithm provides the exact Boltzmann distribution for any value of damping, frequency and time step for both underdamped and overdamped behaviour within the usual stability limit of the Verlet algorithm. Given the structure and simplicity of the method, we conclude that this approach can trivially be adapted for contemporary applications, including molecular dynamics with extensions such as molecular constraints.
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Cites
Computer "Experiments" on Classical Fluids. I. Thermodynamical Properties of Lennard-Jones Molecules
Verlet, L. (1967) · Physical Review · doi:10.1103/physrev.159.98 · Cited by 9,534
Understanding Molecular Simulation: From Algorithms to Applications
Frenkel, D., Smit, B., & Ratner, M. A. (1997) · Physics Today · doi:10.1063/1.881812 · Cited by 5,059
Swope, W. C., Andersen, H. C., Berens, P. H., & Wilson, K. R. (1982) · The Journal of Chemical Physics · doi:10.1063/1.442716 · Cited by 4,051
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(2018) · Physics Subject Headings (PhySH) · doi:10.29172/0660b3fe-654b-49c9-a7fa-79f18efe2aa0 · Cited by 882
Geometric numerical integration illustrated by the Störmer–Verlet method
Hairer, E., Lubich, C., & Wanner, G. (2003) · Acta Numerica · doi:10.1017/s0962492902000144 · Cited by 653
Stochastic boundary conditions for molecular dynamics simulations of ST2 water
Brünger, A., Brooks, C. L., & Karplus, M. (1984) · Chemical Physics Letters · doi:10.1016/0009-2614(84)80098-6 · Cited by 643
Algorithms for brownian dynamics
van Gunsteren, W. F., & Berendsen, H. J. C. (1982) · Molecular Physics · doi:10.1080/00268978200100491 · Cited by 547
Accurate sampling using Langevin dynamics
Bussi, G., & Parrinello, M. (2007) · Physical Review E · doi:10.1103/physreve.75.056707 · Cited by 437
Numerical integration of the Langevin equation: Monte Carlo simulation
Ermak, D. L., & Buckholz, H. (1980) · Journal of Computational Physics · doi:10.1016/0021-9991(80)90084-4 · Cited by 398
Metadata
- Authors
- Grønbech-Jensen, N., & Farago, O.
- Venue
- Molecular Physics
- Publisher
- Informa UK Limited
- Published
- 2013-02-14
- Volume
- 111
- Issue
- 8
- Pages
- 983-991
- ISSN
- 0026-8976 (ISSN-L)
- 1362-3028
- OpenAlex
- W1997497721
- Cited by
- 273
- References
- 14
- FWCI
- 15.77
- Type
- journal article
- Language
- en
- Open access
- green
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