Reply to Comment on Molecular Mechanics for Chemical Reactions

Donald G. Truhlar

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Reply to Comment on Molecular Mechanics for Chemical Reactions

机译：回复关于化学反应的分子力学的评论

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Florian has submitted a Comment discussing our recent paper on multiconfiguration molecular mechanics (MCMM) and some related issues concerning other combined quantum mechanical/molecular mechanics (QM/MM) methods and methods for predicting potential energy surfaces (PESs) that are motivated by valence bond (VB) theory. The Editor has indicated that a published reply might be of interest, and so I have prepared these remarks. I will take up various points raised by Florian in approximately the order that he raises them.

机译：弗洛里安（Florian）发表了一篇评论，讨论了我们最近关于多配置分子力学（MCMM）的论文以及与其他组合量子力学/分子力学（QM / MM）方法和价键激发的势能面（PES）预测方法有关的一些相关问题（VB）理论。编辑已表示可能会公开发表答复，因此，我准备了这些评论。我将按照弗洛里安提出的观点，大致按照他提出这些观点的顺序。

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《The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory》 |2002年第19期|共3页
作者
Donald G. Truhlar;
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中图分类物理化学（理论化学）、化学物理学;
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1. Reply to Comment on Molecular Mechanics for Chemical Reactions [J] . Donald G. Truhlar The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 2002,第19期

机译：回复关于化学反应的分子力学的评论
2. Efficient Molecular Mechanics for Chemical Reactions: Multiconfiguration Molecular Mechanics Using Partial Electronic Structure Hessians [J] . Hai Lin, Jingzhi Pu, Titus V. Albu, The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 2004,第18期

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4. Studying Chemical Reactions with Molecular Mechanics [C] . Markus Meuwly International Conference of Computational Methods in Sciences and Engineering . 2009

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5. High-energy chemistry: Part A. Isomeric transition activation in 5-bromouridine. Part B. Molecular mechanics calculations and stereochemical reactions for dihalogenated hydrocarbons [D] . Meyer, Richard Jonathan 1989

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Reply to Comment on Molecular Mechanics for Chemical Reactions

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