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Accurate description of molecular dipole surface with charge flux implemented for molecular mechanics
The molecular dipole moment is strongly coupled to molecular geometry among different phases, conformational states, intermolecular interaction energy, and vibrational spectroscopy. Our previous inclusion of geometry dependent charge flux into the atomic multipole-based polarizable AMOEBA+ force fie...
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| Pubblicato in: | J Chem Phys |
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| Autori principali: | , , , |
| Natura: | Artigo |
| Lingua: | Inglês |
| Pubblicazione: |
AIP Publishing LLC
2020
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| Soggetti: | |
| Accesso online: | https://ncbi.nlm.nih.gov/pmc/articles/PMC7433759/ https://ncbi.nlm.nih.gov/pubmed/35287459 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1063/5.0016376 |
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