| 分子计算理论方法及在化工计算中的应用 |
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| 引用本文： | 赵亮,高金森,徐春明.分子计算理论方法及在化工计算中的应用[J].计算机与应用化学,2004,21(5):764-772. |
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| 作者姓名： | 赵亮 高金森 徐春明 |
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| 作者单位： | 石油大学重质油加工国家重点实验室,北京,102249 |
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| 摘 要： | 论述了量子力学中从头计算、半经验和密度泛函方法及分子力学的基础理论，概述了常用的MD、MC分子模拟方法，总结了多种应用软件的主要功能，并结合实例对HyperChem．7软件的功能进行了具体的说明。
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| 关 键 词： | 分子模拟 量子力学 分子力学 软件 |
| 文章编号： | 1001-4160(2004)05-764-772 |
Molecular calculation theory method and it's application in chemical engineering calculation field |
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| ZHAO Liang GAO JinSen and XU ChunMing.Molecular calculation theory method and it''''s application in chemical engineering calculation field[J].Computers and Applied Chemistry,2004,21(5):764-772. |
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| Authors: | ZHAO Liang GAO JinSen and XU ChunMing |
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| Abstract: | The Ab initio,Semi-empirical,DFT calculation methods of the quantum mechanics and the basic theories of the moleculemechanics were discussed,the MD,MC methods of molecular simulation were reviewed,the major functions of some commercial soft-ware were summarized,and taking HyperChem.7 as an example,some molecular simulation cases were discussed in details. |
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| Keywords: | molecular simulation quantum mechanics molecular mechanics software |
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