| 一种计算大分子体系的迭代分子力学方法 |
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| 引用本文： | 李泽荣 扬捷. 一种计算大分子体系的迭代分子力学方法[J]. 四川大学学报(自然科学版), 1995, 32(6): 701-705 |
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| 作者姓名： | 李泽荣 扬捷 |
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| 摘 要： | 对传统的分子力学方法计算分子体系提出了一种改进计算精度的方法，即在分子力学优化分子几何结构过程中，通过迭代的方法保持电荷自治，用此方法对α－羧基酰胺氮杂环已烷进行了计算，并与ＡＭ１方法计算结果进行了比较，发现这种迭代分子软科学方法比起传统的分子力学方法，计算结果有很大的改进。
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| 关 键 词： | AMBER力场 分子力学 静电势 |
CALCULATION FOR LARGE MOLECULE SYSTEM BY MEANS OF AN ITERATIVE MOLECULAR MECHANICS METHOD |
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| Li Zerong Yang Jie Yang Minghui Tian Anmin Yan Guosen. CALCULATION FOR LARGE MOLECULE SYSTEM BY MEANS OF AN ITERATIVE MOLECULAR MECHANICS METHOD[J]. Journal of Sichuan University (Natural Science Edition), 1995, 32(6): 701-705 |
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| Authors: | Li Zerong Yang Jie Yang Minghui Tian Anmin Yan Guosen |
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| Affiliation: | Department of Chemistry |
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| Abstract: | A new method is proposed to improve the calculation of large molecule system bymeans of the tradidtional molecular mechanics method,With this method the charges on the atorns ofthe molecule are kept self-consistent through iteration.It is applied to the calculation of 2-carboxamide piperidine and its result is compared with that by AM1 method. it is concluded that thisiterative molecular mechanics method improves the traditional molecular mechanics method. |
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| Keywords: | amber fore field molecular mechanics electricstatic potential |
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