𝔖 Bobbio Scriptorium
✦   LIBER   ✦

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

No coin nor oath required. For personal study only.


📜 SIMILAR VOLUMES


Towards the convergence of molecular-mec
✍ A. Y. Meyer; F. R. F. Forrest 📂 Article 📅 1985 🏛 John Wiley and Sons 🌐 English ⚖ 371 KB

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

A molecular mechanics force field for li
✍ Loukas Petridis; Jeremy C. Smith 📂 Article 📅 2009 🏛 John Wiley and Sons 🌐 English ⚖ 371 KB

## 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