Thermostats for "slow" configurational modes
Computational Physics
2011-05-13 v3 Numerical Analysis
Biological Physics
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.
Cite
@article{arxiv.physics/0412163,
title = {Thermostats for "slow" configurational modes},
author = {A. A. Samoletov and C. P. Dettmann and M. A. J. Chaplain},
journal= {arXiv preprint arXiv:physics/0412163},
year = {2011}
}
Comments
17 pages, 1 figure, close to published