Abstract We show how a Monte Carlo method for generating self-avoiding walks on lattice geometries which employs a binary-tree data-structure can be adapted for hard-sphere polymers with continuous degrees of freedom. Data suggests that the time per Monte Carlo move scales logarithmically with polymer size. Next we generalize the method to Lennard-Jones polymers with untruncated monomer-monomer interaction. To this end we propose a variant of the Metropolis algorithm and demonstrate that in combination with the tree data-structure logarithmic scaling can be preserved. We further show how the replica-exchange method can be adapted for the same purpose.

中文翻译：

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通过树数据结构和简约的 Metropolis 算法加速聚合物模拟

摘要 我们展示了在采用二叉树数据结构的晶格几何上生成自回避游动的蒙特卡罗方法如何适用于具有连续自由度的硬球聚合物。数据表明，每次蒙特卡罗移动的时间与聚合物尺寸成对数关系。接下来，我们将该方法推广到具有未截断的单体-单体相互作用的 Lennard-Jones 聚合物。为此，我们提出了 Metropolis 算法的变体，并证明结合树数据结构可以保留对数缩放。我们进一步展示了副本交换方法如何适用于相同的目的。