Acta Phys. -Chim. Sin. ›› 1995, Vol. 11 ›› Issue (05): 424-428.doi: 10.3866/PKU.WHXB19950508

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Parameterization Procedures in Molecular Mechanics Calculation

Wang Jun-Mei, Zhao Zhu-Lin, Ye Xue-Qi   

  1. Graduate School,Academia Sinica,Beijing 100039
  • Received:1994-07-14 Revised:1994-09-03 Published:1995-05-15
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Abstract:

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.

Key words: Molecular mechanics calculation, Parameterization