Ab initio based polarizable force field parametrization
نویسندگان
چکیده
منابع مشابه
Ab initio based polarizable force field generation and application to liquid silica and magnesia.
We extend the program potfit, which generates effective atomic interaction potentials from ab initio data, to electrostatic interactions and induced dipoles. The potential parametrization algorithm uses the Wolf direct, pairwise summation method with spherical truncation. The polarizability of oxygen atoms is modeled with the Tangney-Scandolo interatomic force field approach. Due to the Wolf su...
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The general aim of this study is to test the reliability of polarizable model potentials for the prediction of vibrational (infrared and Raman) spectra in highly anharmonic systems such as high temperature crystalline phases. By using an ab initio parametrized interatomic potential for SiO2 and molecular dynamics simulations, we calculate the infrared and Raman spectra for quartz, cristobalite,...
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In Computer-Aided-Drug-Design (CADD), the electrostatic interactions contribute strongly to the interaction between the drug-molecule and the target. Further, the Coulomb term is crucial for calculating the electrostatic contribution to the solvation energy. In spite of this, conventional Force Fields use the obsolete physical concept of point-monopoles (net atomic charges) and thus, are not ab...
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ژورنال
عنوان ژورنال: The Journal of Chemical Physics
سال: 2008
ISSN: 0021-9606,1089-7690
DOI: 10.1063/1.2919161