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Derivation of force fields for molecular mechanics and dynamics from ab initio energy surfaces
We present a technique for addressing the problem of deriving potential energy functions for the simulation of organic, polymeric, and biopolymeric systems, as well as for modeling vibrational spectroscopic properties. This method is designed to address three major objectives: deriving and comparing...
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| Main Authors: | , , |
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| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
1988
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| Assuntos: | |
| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC281753/ https://ncbi.nlm.nih.gov/pubmed/16593959 |
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