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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >A Hybrid QM-MM Potential Employing Hartree-Fock or Density Functional Methods in the Quantum Region
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A Hybrid QM-MM Potential Employing Hartree-Fock or Density Functional Methods in the Quantum Region

机译：在量子区中采用Hartree-Fock或密度泛函方法的混合QM-MM势

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摘要

A hybrid quantum mechanical-molecular mechanical (QM-MM) potential energy function with ab initio and density functional capabilities has been implemented in the CHARMM program. It makes use of the quantum mechanical program CADPAC and the CHARMM molecular mechanics energy function; a GAMESS(US) interface to the CHARMM program was already available. To test the methodology, a series of relatively small systems are studied and comparisons are made of full QM calculations with those from various QM-MM partitions. Both density functional and Hartree-Fock calculations for the quantum region are presented and ,where possible, compared with results from previous AMl-MM calculations. For the density functional based QM-MM calculations, the LDA and BLYP functionals were used. The performances of both the density functional and Hartee-Fock based QM-MM calculations compare well with pure quantum calculations. The link atom method was tested by performing a number of QM-MM simulations on the complexes of metal cations with model ligands of biological interest. It was found that it gave good results for the structures, binding energies, and charge distributions.
机译：CHARMM程序已实现了具有从头算和密度函数功能的混合量子力学-分子机械（QM-MM）势能函数。它利用了量子力学程序CADPAC和CHARMM分子力学能量函数; CHARMM程序的GAMESS（US）接口已经可用。为了测试该方法，研究了一系列相对较小的系统，并将完整的QM计算与来自各种QM-MM分区的QM计算进行了比较。提出了量子区域的密度泛函和Hartree-Fock计算，并在可能的情况下与先前的AM1-MM计算的结果进行了比较。对于基于密度泛函的QM-MM计算，使用LDA和BLYP泛函。密度泛函和基于Hartee-Fock的QM-MM计算的性能均与纯量子计算相比。通过对金属阳离子与具有生物学意义的模型配体的配合物进行许多QM-MM模拟，测试了连接原子法。发现它在结构，结合能和电荷分布方面都给出了良好的结果。

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