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An Infeasible Point Method for Minimizing the Lennard-Jones Potential

✍ Scribed by Mark S. Gockenbach; Anthony J. Kearsley; William W. Symes

Book ID
110264333
Publisher
Springer US
Year
1997
Tongue
English
Weight
97 KB
Volume
8
Category
Article
ISSN
0926-6003

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πŸ“œ SIMILAR VOLUMES

Lennard–Jones parameters for the combine
Lennard–Jones parameters for the combined QM/MM method using the B3LYP/6-31G*/AMBER potential
✍ Marek Freindorf; Yihan Shao; Thomas R. Furlani; Jing Kong πŸ“‚ Article πŸ“… 2005 πŸ› John Wiley and Sons 🌐 English βš– 113 KB

## Abstract A combined DFT quantum mechanical and AMBER molecular mechanical potential (QM/MM) is presented for use in molecular modeling and molecular simulations of large biological systems. In our approach we evaluate Lennard–Jones parameters describing the interaction between the quantum mechan