Absolute free energies and equilibrium ensembles of dense fluids computed from a nondynamic growth method.
Absolute free energies and equilibrium ensembles of dense fluids computed from a nondynamic growth method.
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DOI：
10.1063/1.3269674
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发表时间：
2009-12
期刊：
影响因子：
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通讯作者：
D. Bhatt;D. Zuckerman
中科院分区：
文献类型：
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作者：
D. Bhatt;D. Zuckerman
我们展示了一个非动力学的蒙特卡罗方法来计算自由能和生成稠密流体的平衡系综。在该方法中，基于逐步聚合物生长算法，通过生成第n +1个粒子的构型从n个粒子的系综获得n +1个粒子的系综。一个统计上严格的rescue计划被用来删除配置低权重，以避免组合爆炸，自由能是从权重的总和。除了自由能之外，该方法还生成整个系统的平衡系综。我们考虑两种不同的系统尺寸的Lennard-Jones流体和比较结果与传统的Monte Carlo方法。
We demonstrate a nondynamical Monte Carlo method to compute free energies and generate equilibrium ensembles of dense fluids. In this method, based on step-by-step polymer growth algorithms, an ensemble of n+1 particles is obtained from an ensemble of n particles by generating configurations of the n+1st particle. A statistically rigorous resampling scheme is utilized to remove configurations with low weights and to avoid a combinatorial explosion; the free energy is obtained from the sum of the weights. In addition to the free energy, the method generates an equilibrium ensemble of the full system. We consider two different system sizes for a Lennard-Jones fluid and compare the results with conventional Monte Carlo methods.