Thermostats for ``slow'' configurational modes (Q2460270): Difference between revisions
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Property / author: Carl P. Dettmann / rank | |||
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Property / author: Mark A. J. Chaplain / rank | |||
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Property / author: Mark A. J. Chaplain / rank | |||
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Property / cites work: Nonlinear dynamics and statistical physics of DNA / rank | |||
Normal rank | |||
Property / cites work | |||
Property / cites work: Thermostats: Analysis and application / rank | |||
Normal rank | |||
Property / cites work | |||
Property / cites work: Canonical ensembles from chaos / rank | |||
Normal rank | |||
Property / cites work | |||
Property / cites work: Time-reversible deterministic thermostats / rank | |||
Normal rank | |||
Property / cites work | |||
Property / cites work: Nosé–Hoover nonequilibrium dynamics and statistical mechanics / rank | |||
Normal rank | |||
Property / cites work | |||
Property / cites work: Handbook of stochastic methods for physics, chemistry and the natural sciences. / rank | |||
Normal rank | |||
Property / cites work | |||
Property / cites work: Brownian motion in a field of force and the diffusion model of chemical reactions / rank | |||
Normal rank | |||
Property / cites work | |||
Property / cites work: A remark on the Kramers problem / rank | |||
Normal rank | |||
Property / cites work | |||
Property / cites work: Q3247767 / rank | |||
Normal rank | |||
Property / cites work | |||
Property / cites work: Q4259433 / rank | |||
Normal rank | |||
Property / cites work | |||
Property / cites work: Q5653395 / rank | |||
Normal rank | |||
Property / cites work | |||
Property / cites work: Q4840149 / rank | |||
Normal rank | |||
Property / cites work | |||
Property / cites work: Introduction to differentiable manifolds. / rank | |||
Normal rank | |||
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Latest revision as of 13:06, 27 June 2024
scientific article
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English | Thermostats for ``slow'' configurational modes |
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Thermostats for ``slow'' configurational modes (English)
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14 November 2007
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The authors address the problem to model thermodynamic variables such as temperature and pressure in molecular simulation, e.g. of biomolecules, which can be computationally very expensive. By analogy with the transition from the Kramers to the Smoluchowski equation in Brownian motion, in the strong friction limit which implies a much shorter relaxation scale for momentum, leading to an equation for position only, the authors develop what they term a configurational thermostat, involving only the configurational variables. They work within the framework of thermostat methods, aiming to simulate the canonical statistics with deterministic dynamics. At variance with the Nosé-Hoover theory [\textit{W. G. Hoover}, Mol. Simul. 33, No. 1--2, 13--19 (2007; Zbl 1118.81535)] however, their proposal only involves integration of the configurational degrees of freedom, instead of both position and momentum phase space variables, which can be practical in numerical solutions. The proposed configurational thermostat can be combined with temperature and pressure control, and its efficacy is studied by means of numerical solutions of simple test systems.
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thermostat method
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biomolecule
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Langevin equation
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virial theorem
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extended dynamics
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