Thermostats for "Slow" Configurational Modes

Alex A. Samoletov; Carl. P Dettman; Mark A. J. Chaplain

doi:10.1007/s10955-007-9365-2

Thermostats for "Slow" Configurational Modes

Alex A. Samoletov, Carl. P Dettman, Mark A. J. Chaplain

Applied Mathematics

Research output: Contribution to journal › Article › peer-review

152 Citations (Scopus)

Abstract

Thermostats are dynamical equations used to model thermodynamic variables such as temperature and pressure in molecular simulations. For computationally intensive problems such as the simulation of biomolecules, we propose to average over fast momentum degrees of freedom and construct thermostat equations in configuration space. The equations of motion are deterministic analogues of the Smoluchowski dynamics in the method of stochastic differential equations.

Original language	English
Pages (from-to)	1321-1336
Number of pages	16
Journal	Journal of Statistical Physics
Volume	128
Issue number	6
DOIs	https://doi.org/10.1007/s10955-007-9365-2
Publication status	Published - Sept 2007

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title = "Thermostats for {"}Slow{"} Configurational Modes",

abstract = "Thermostats are dynamical equations used to model thermodynamic variables such as temperature and pressure in molecular simulations. For computationally intensive problems such as the simulation of biomolecules, we propose to average over fast momentum degrees of freedom and construct thermostat equations in configuration space. The equations of motion are deterministic analogues of the Smoluchowski dynamics in the method of stochastic differential equations.",

author = "Samoletov, {Alex A.} and Dettman, {Carl. P} and Chaplain, {Mark A. J.}",

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T1 - Thermostats for "Slow" Configurational Modes

AU - Samoletov, Alex A.

AU - Dettman, Carl. P

AU - Chaplain, Mark A. J.

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N2 - Thermostats are dynamical equations used to model thermodynamic variables such as temperature and pressure in molecular simulations. For computationally intensive problems such as the simulation of biomolecules, we propose to average over fast momentum degrees of freedom and construct thermostat equations in configuration space. The equations of motion are deterministic analogues of the Smoluchowski dynamics in the method of stochastic differential equations.

AB - Thermostats are dynamical equations used to model thermodynamic variables such as temperature and pressure in molecular simulations. For computationally intensive problems such as the simulation of biomolecules, we propose to average over fast momentum degrees of freedom and construct thermostat equations in configuration space. The equations of motion are deterministic analogues of the Smoluchowski dynamics in the method of stochastic differential equations.

U2 - 10.1007/s10955-007-9365-2

DO - 10.1007/s10955-007-9365-2

M3 - Article

SN - 0022-4715

VL - 128

SP - 1321

EP - 1336

JO - Journal of Statistical Physics

JF - Journal of Statistical Physics

IS - 6

ER -

Thermostats for "Slow" Configurational Modes

Abstract

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