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Efficient Algorithms for Langevin and DPD Dynamics
Open accessAbstract
In this article, we present several algorithms for stochastic dynamics, including Langevin dynamics and different variants of Dissipative Particle Dynamics (DPD), applicable to systems with or without constraints. The algorithms are based on the impulsive application of friction and noise, thus avoiding the computational complexity of algorithms that apply continuous friction and noise. Simulation results on thermostat strength and diffusion properties for ideal gas, coarse-grained (MARTINI) water, and constrained atomic (SPC/E) water systems are discussed. We show that the measured thermal relaxation rates agree well with theoretical predictions. The influence of various parameters on the diffusion coefficient is discussed.
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“…simulations, we used the standard input file for NPT simulations generated by CHARMM-GUI, with temperature control using the Langevin thermostat 27 with a friction coefficient of 1.0 ps − 1 and semi-isotropic pressure control using the Berendsen barostat 28 with a relaxation time of 1.0 ps.”
Influential
Metadata
- Authors
- Goga, N., Rzepiela, A. J., de Vries, A. H., Marrink, S. J., & Berendsen, H. J. C.
- Venue
- Journal of Chemical Theory and Computation
- Publisher
- American Chemical Society (ACS)
- Published
- 2012-06-13
- Volume
- 8
- Issue
- 10
- Pages
- 3637-3649
- ISSN
- 1549-9618 (ISSN-L)
- 1549-9626
- OpenAlex
- W2320513108
- Cited by
- 334
- References
- 28
- FWCI
- 4.77
- Type
- journal article
- Language
- en
- Open access
- hybrid
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