dorsal/arxiv
View SchemaThermostats for "slow" configurational modes
| Authors | A. A. Samoletov, C. P. Dettmann, M. A. J. Chaplain |
|---|---|
| Categories | |
| ArXiv ID | physics/0412163 |
| URL | https://arxiv.org/abs/physics/0412163 |
| DOI | 10.1007/s10955-007-9365-2 |
| Journal | J. Stat. Phys. 128, 1321-1336 (2007) |
| License | http://arxiv.org/licenses/nonexclusive-distrib/1.0/ |
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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"abstract": "Thermostats are dynamical equations used to model thermodynamic variables\nsuch as temperature and pressure in molecular simulations. For computationally\nintensive problems such as the simulation of biomolecules, we propose to\naverage over fast momentum degrees of freedom and construct thermostat\nequations in configuration space. The equations of motion are deterministic\nanalogues of the Smoluchowski dynamics in the method of stochastic differential\nequations.",
"arxiv_id": "physics/0412163",
"authors": [
"A. A. Samoletov",
"C. P. Dettmann",
"M. A. J. Chaplain"
],
"categories": [
"physics.comp-ph",
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"physics.bio-ph"
],
"doi": "10.1007/s10955-007-9365-2",
"journal_ref": "J. Stat. Phys. 128, 1321-1336 (2007)",
"license": "http://arxiv.org/licenses/nonexclusive-distrib/1.0/",
"title": "Thermostats for \"slow\" configurational modes",
"url": "https://arxiv.org/abs/physics/0412163"
},
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