DEVELOPMENT OF NEW FORCE FIELDS FROM QUANTUM CHEMISTRY

Wehavedevelopedanewapproachtotheconstructionofmolecular力学 力场，受先前工作的激励，其中现有的力 字段被证明存在重大缺陷，例如 预测了胺和酰胺的溶剂化自由能。我们已经展示了 一个简单的静电极化模型可以准确地复制 分子量子力学能的多体部分 团簇(例如水三聚体)(如果模型适合量子模型) 化学极化反应，一个简单的过程。二 极化模型、伯尔尼的波动电荷模型和 同事和Levy和同事的极化偶极子模型，是 正在接受调查。然后，最终势函数可以是 通过添加一对势来匹配气相二聚体而构建的 分子对的能量。取得了初步成果。 对于为液体模拟产生合理结果的水 而不需要将参数与浓缩的相位数据进行任何拟合。一个。 科学子项目

Wehavedevelopedanewapproachtotheconstructionofmolecular mechanics force fields, motivated by previous work in which existing force fields were shown to have major deficiencies, for example in prediction free energies of amine and amide solvation. We have shown that a simple electrostatic polarizable model can accurately reproduce the many-body part of the quantum mechanical energy of a molecular cluster (e.g. water trimer) if the model is fit to the quantum chemical polarization response, a straightforward procedure. Two polarizable models, the fluctuating charge model of Berne and coworkers and the polarizable dipole model of Levy and coworkers, are being investigated. The final potential function can then be constructed by adding a pair potential to fit the gas phase dimer energies of a molecular pair. Preliminary results have been obtained for water which yield a reasonable result for liquid phase simulations without any fitting of the parameters to condensed phase data. A. Scientific Subproject