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Deriving Force-Field Parameters from First Principles Using a Polarizable and Higher Order Dispersion Model
[Image: see text] In this work we propose a strategy based on quantum mechanical (QM) calculations to parametrize a polarizable force field for use in molecular dynamics (MD) simulations. We investigate the use of multiple atoms-in-molecules (AIM) strategies to partition QM determined molecular elec...
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| Pubblicato in: | J Chem Theory Comput |
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| Autori principali: | , |
| Natura: | Artigo |
| Lingua: | Inglês |
| Pubblicazione: |
American Chemical Society
2019
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| Accesso online: | https://ncbi.nlm.nih.gov/pmc/articles/PMC6581419/ https://ncbi.nlm.nih.gov/pubmed/30763086 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jctc.8b01105 |
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