Thermostats for "slow" configurational modes

A Samoletov, MAJ Chaplain, CP Dettmann

Research output: Contribution to journalArticle (Academic Journal)peer-review

98 Citations (Scopus)

Abstract

Thermostats are dynamical equations used to model thermodynamic variables such as temperature and pressure in molecular simulations. For computationaly 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.
Translated title of the contributionThermostats for "slow" configurational modes
Original languageEnglish
Pages (from-to)1321 - 1336
Number of pages16
JournalJournal of Statistical Physics
Volume128 (6)
DOIs
Publication statusPublished - Sep 2007

Bibliographical note

Publisher: Springer

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