物理化学学报 >> 1997, Vol. 13 >> Issue (12): 1097-1100.doi: 10.3866/PKU.WHXB19971208

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分子体积及表面积的Monte Carlo模拟计算

商志才,俞庆森,林瑞森   

  1. 浙江大学化学系，杭州 310027
  • 收稿日期:1997-04-08 修回日期:1997-05-30 发布日期:1997-12-15
  • 通讯作者: 商志才

Monte Carlo Simulation Calculation of Volume and Surface Area of Molecule

Shang Zhi-Cai,Yu Qing-Sen,Lin Rui-Sen   

  1. Department of Chemistry,Zhejiang University,Hangzhou 310027
  • Received:1997-04-08 Revised:1997-05-30 Published:1997-12-15
  • Contact: Shang Zhi-Cai

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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.

关键词: 分子体积和表面积, Monte Carlo模拟, Bodor算法

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 algorithm method.

Key words: Volume and surface area molecule, Monte Carlo simulation technique, Bodor algorithm