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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.

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Correspondence to Alex A. Samoletov.

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Samoletov, A.A., Dettmann, C.P. & Chaplain, M.A.J. Thermostats for “Slow” Configurational Modes. J Stat Phys 128, 1321–1336 (2007). https://doi.org/10.1007/s10955-007-9365-2

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Keywords

  • Steady State Solution
  • Stat Phys
  • Liouville Equation
  • Virial Theorem
  • Gaussian Random Process