Extended Hamiltonian approach to continuous tempering
Extended Hamiltonian approach to continuous tempering
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DOI：
10.1103/physreve.91.061301
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发表时间：
2015-06-19
影响因子：
2.4
通讯作者：
Leimkuhler, Benedict J.
中科院分区：
文献类型：
--
作者：
Gobbo, Gianpaolo;Leimkuhler, Benedict J.
我们介绍了一种基于连续回火的增强采样模拟技术，即连续改变被测系统的温度。我们的方法在数学上是直截了当的，基于一个扩展的哈密顿公式，其中一个辅助自由度决定了有效温度，与物理系统相耦合。根据由扩展哈密顿量导出的运动方程，物理系统及其温度随时间连续演化。由于哈密顿结构，很容易证明扩展系统构型的一个特定子集是根据物理系统在正确物理温度下的正则系综分布的。
We introduce an enhanced sampling simulation technique based on continuous tempering, i.e., on continuously varying the temperature of the system under investigation. Our approach is mathematically straightforward, being based on an extended Hamiltonian formulation in which an auxiliary degree of freedom, determining the effective temperature, is coupled to the physical system. The physical system and its temperature evolve continuously in time according to the equations of motion derived from the extended Hamiltonian. Due to the Hamiltonian structure, it is easy to show that a particular subset of the configurations of the extended system is distributed according to the canonical ensemble for the physical system at the correct physical temperature.