Thermostats for "Slow" Configurational Modes

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

    Research output: Contribution to journalArticlepeer-review

    98 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 languageEnglish
    Pages (from-to)1321-1336
    Number of pages16
    JournalJournal of Statistical Physics
    Volume128
    Issue number6
    DOIs
    Publication statusPublished - Sep 2007

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