Computer generation and enumeration of compact self-avoiding walks within simple geometries on lattices
Computer generation and enumeration of compact self-avoiding walks within simple geometries on lattices
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DOI：
10.1016/s1089-3156(97)00022-6
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发表时间：
1997-01-01
期刊：
影响因子：
--
通讯作者：
Jernigan, RL
中科院分区：
文献类型：
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作者：
Kloczkowski, A;Jernigan, RL
我们生成和枚举所有紧凑的自我避免行走的正方形和立方晶格内简单的几何形状。在二维正方形格子上，自避免行走被限制为大小为m × n的矩形，而在三维立方格子上，紧凑的自避免行走被限制为大小为I × m × n的平行六面体。对I、m、n的所有可能组合执行枚举。在2D中对高达60步（键合）的行走（链）进行枚举，在3D中对高达40步的行走进行枚举。我们通过排除与对称性有关的构象，减少了可能的构象的数目。在几种情况下，我们得到有趣的构象的数量和矩形（或平行六面体）的大小之间的递归关系。计算是针对两端的行走（哈密尔顿路径）和循环行走（链），即所谓的哈密尔顿回路。(C)1998爱思唯尔科技有限公司版权所有。
We generated and enumerated all compact self-avoiding walks on the square and the cubic lattice within simple geometries. In two dimensions on the square lattice the self-avoiding walks are restricted to rectangles of size m x n, and in three dimensions on the cubic lattice the compact self-avoiding walks are restricted to parallelpipeds of size I x m x n. The enumerations are performed for all possible combinations of I, m, n. The enumerations were performed for walks (chains) up to 60 steps (bonds) in 2D, and up to 40 steps in 3D. We have reduced the number of possible conformations by eliminating conformations related by symmetries. In several cases we obtain interesting recursion relations between the number of conformations and the size of the rectangle (or parallelepiped). The calculations are performed both for walks (Hamiltonian paths) with two ends and for cyclic walks (chains), the so-called Hamiltonian circuits. (C) 1998 Elsevier Science Ltd. All rights reserved.