Stochastic-dynamical thermostats for constraints and stiff restraints
Stochastic-dynamical thermostats for constraints and stiff restraints
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用于约束和刚性约束的随机动态恒温器
DOI：
10.1140/epjst/e2011-01522-0
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发表时间：
2011
期刊：
影响因子：
--
通讯作者：
Bajars J
中科院分区：
文献类型：
--
作者：
Bajars J
A broad array of canonical sampling methods are available for molecular simulation based on stochastic-dynamical perturbation of Newtonian dynamics, including Langevin dynamics, Stochastic Velo- city Rescaling, and methods that combine Nosé-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.
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DOI：
10.1103/physreve.81.026703
发表时间：
2010
期刊：
Physical review. E, Statistical, nonlinear, and soft matter physics
影响因子：
--
作者：
B. Leimkuhler
通讯作者：
B. Leimkuhler
影响因子：
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影响因子：
1.6
作者：
Leimkuhler, Ben;Noorizadeh, Emad;Theil, Florian
通讯作者：
Theil, Florian
影响因子：
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作者：
denOtter, WK;Briels, WJ
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Briels, WJ