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Atomic Forces for Geometry-Dependent Point Multipole and Gaussian Multipole Models
In standard treatments of atomic multipole models, interaction energies, total molecular forces, and total molecular torques are given for multipolar interactions between rigid molecules. However, if the molecules are assumed to be flexible, two additional multipolar atomic forces arise due to 1) th...
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| Main Authors: | , , , , |
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| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
2010
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| Assuntos: | |
| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC2941241/ https://ncbi.nlm.nih.gov/pubmed/20839297 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1002/jcc.21563 |
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