引用本文:
商志才, 俞庆森, 林瑞森. 分子体积及表面积的Monte Carlo模拟计算[J]. 物理化学学报,
1997, 13(12): 1097-1100.
doi:
10.3866/PKU.WHXB19971208
Citation: Shang Zhi-Cai, Yu Qing-Sen, Lin Rui-Sen. Monte Carlo Simulation Calculation of Volume and Surface Area of Molecule[J]. Acta Physico-Chimica Sinica, 1997, 13(12): 1097-1100. doi: 10.3866/PKU.WHXB19971208
Citation: Shang Zhi-Cai, Yu Qing-Sen, Lin Rui-Sen. Monte Carlo Simulation Calculation of Volume and Surface Area of Molecule[J]. Acta Physico-Chimica Sinica, 1997, 13(12): 1097-1100. doi: 10.3866/PKU.WHXB19971208
分子体积及表面积的Monte Carlo模拟计算
摘要:
建立了用Monte Carlo方法模拟计算van der Waals分子体积和表面积算法。 在一定的置信度条件下，可获得在指定置信限内的期望值。 与Bodor算法比较，此算法有更优的精度.
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关键词:
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分子体积和表面积
- / Monte Carlo模拟
- / Bodor算法
English
Monte Carlo Simulation Calculation of Volume and Surface Area of Molecule
Abstract:
The Monte Carlo simulation technique was developed to calculate the volume and surface area of molecules. In the fixed confidence degree, expected values within the specified confidence limit could be obtained. The result of this method was better than that of the Bodor al rithm method.
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