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Citation: Wang Jun-Mei, Zhao Zhu-Lin, Ye Xue-Qi. Parameterization Procedures in Molecular Mechanics Calculation[J]. Acta Physico-Chimica Sinica, ;1995, 11(05): 424-428. doi: 10.3866/PKU.WHXB19950508 shu

Parameterization Procedures in Molecular Mechanics Calculation

1.
Graduate School,Academia Sinica,Beijing 100039

Received Date: 14 July 1994
Available Online: 15 May 1995

The procedure of estimating bond-length, bond-angle, torsional-angleparameters is described. Both quantum mechanics and molecular mechanics energies are calculated for the molecules whose parameters are sought .The difference of energies represent the contribution of the parameters .Some examples are presented.
- Molecular mechanics calculation,
- Parameterization
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