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Implementation of Geometry Dependent Charge Flux into Polarizable AMOEBA+ Potential
Molecular dynamics (MD) simulations employing classical force fields (FFs) have been widely used to model molecular systems. The important ingredient of the current FFs, atomic charge, remains fixed during MD simulations despite the atomic environment or local geometry changes. This approximation hi...
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| 出版年: | J Phys Chem Lett |
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| 主要な著者: | , , |
| フォーマット: | Artigo |
| 言語: | Inglês |
| 出版事項: |
2019
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| 主題: | |
| オンライン･アクセス: | https://ncbi.nlm.nih.gov/pmc/articles/PMC7384396/ https://ncbi.nlm.nih.gov/pubmed/31865706 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jpclett.9b03489 |
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