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 contribution | Thermostats for "slow" configurational modes |
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Original language | English |
Pages (from-to) | 1321 - 1336 |
Number of pages | 16 |
Journal | Journal of Statistical Physics |
Volume | 128 (6) |
DOIs | |
Publication status | Published - Sept 2007 |