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Updated: Jul 5, 2025

Spatial Separation of Molecular Conformers and Clusters
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Published on: January 9, 2014

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一个快速的,方便的,分子动力学的可极化静电模型

Liangyue Wang1, Michael Schauperl2, David L Mobley3

  • 1Department of Chemistry and Biochemistry, University of California, San Diego, California 92093, United States.

Journal of chemical theory and computation
|January 19, 2024
PubMed
概括

我们为分子动力学 (MD) 模拟开发了一种高效的极化静电模型. 该模型使用RESP-dPol和AM1-BCC-dPol方法,与非极化力场相比,提高了有机液体的精度.

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