多正则系综中的分子动力学、朗之万和混合蒙特卡罗模拟
Molecular dynamics, Langevin, and hybrid Monte Carlo simulations in multicanonical ensemble
摘要：
我们证明，多规范的方法是不限于蒙特卡罗模拟，但也可以应用到模拟技术，如分子动力学，朗之万，和混合蒙特卡罗算法。用能量函数对蛋白质折叠问题进行了验证。模拟在多正则系综的三种方法进行五肽，甲硫氨酸脑啡肽。对于每一种算法，它表明，从只有一个模拟运行，不仅可以找到全球最低能量构象，但也可以获得在任何温度下的正则系综的概率分布，它允许计算任何热力学量作为温度的函数。
英文摘要：
We demonstrate that the multicanonical approach is not restricted to Monte Carlo simulations, but can also be applied to simulation techniques such as molecular dynamics, Langevin, and hybrid Monte Carlo algorithms. The effectiveness of the methods are tested with an energy function for the protein folding problem. Simulations in the multicanonical ensemble by the three methods are performed for a penta peptide, Met-enkephalin. For each algorithm, it is shown that from only one simulation run one can not only find the global-minimum-energy conformation but also obtain probability distributions in canonical ensemble at any temperature, which allows the calculation of any thermodynamic quantity as a function of temperature.
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