2011-11-01
Stochastic-Dynamical Thermostats for Constraints and Stiff Restraints
Publication
Publication
The European Physical Journal , Volume 200 p. 131- 152
A broad array of canonical sampling methods are available for molecular simulation based on stochastic-dynamical perturbation of Newtonian dynamics, including Langevin dynamics, Stochastic Velocity Rescaling, and methods that combine Nos\'{e}-Hoover dynamics with stochastic perturbation. In this article we discuss several stochastic-dynamical thermostats in the setting of simulating systems with holonomic constraints. The approaches described are easily implemented and facilitate the recovery of correct canonical averages with minimal disturbance of the underlying dynamics. For the purpose of illustrating our results, we examine the numerical application of these methods to a simple atomic chain, where a Fixman term is required to correct the thermodynamic ensemble.
| Additional Metadata | |
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| Springer | |
| doi.org/10.1140/epjst/e2011-01522-0 | |
| The European Physical Journal | |
| Adaptive Multisymplectic Box Schemes for Hamiltonian Wave Equations | |
| Organisation | Computational Dynamics |
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Bajars, J., Frank, J., & Leimkuhler, B. (2011). Stochastic-Dynamical Thermostats for Constraints and Stiff Restraints. The European Physical Journal, 200, 131–152. doi:10.1140/epjst/e2011-01522-0 |
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