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Molecular dynamics of potential models with polarizability: comparison of methods

✍ Scribed by Jiřı́ Genzer; Jiřı́ Kolafa

Book ID
103835433
Publisher
Elsevier Science
Year
2004
Tongue
English
Weight
177 KB
Volume
109
Category
Article
ISSN
0167-7322

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📜 SIMILAR VOLUMES

Molecular dynamics simulations of liquid
Molecular dynamics simulations of liquid methanol and methanol–water mixtures with polarizable models
✍ Haibo Yu; Daan P. Geerke; Haiyan Liu; Wilfred F. van Gunsteren 📂 Article 📅 2006 🏛 John Wiley and Sons 🌐 English ⚖ 476 KB

## Abstract A polarizable model for simulation of liquid methanol, compatible with the COS/G2 water model, has been developed using the Charge‐on‐Spring (COS) technique. The model consists of three point charges, with one polarizable center on the oxygen atom. The Lennard–Jones parameters on the ox