Polarization effects in molecular mechanical force fields
✍ Scribed by Cieplak, Piotr; Dupradeau, François-Yves; Duan, Yong; Wang, Junmei
- Book ID
- 126297772
- Publisher
- Institute of Physics
- Year
- 2009
- Tongue
- English
- Weight
- 518 KB
- Volume
- 21
- Category
- Article
- ISSN
- 0953-8984
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📜 SIMILAR VOLUMES
It is noticed that inclusion of an electrostatic term in the molecular-mechanical treatment of hydrocarbons would compel the nonbonding parameters of different force fields to become more alike than they are at present. Apart from removing the discontinuity in passing from the calculation of an unfu
## Abstract A CHARMM molecular mechanics force field for lignin is derived. Parameterization is based on reproducing quantum mechanical data of model compounds. Partial atomic charges are derived using the RESP electrostatic potential fitting method supplemented by the examination of methoxybenzene