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Incorporating intramolecular degrees of freedom in simulations of polarizable liquid water

✍ Scribed by Anders Wallqvist

Book ID
103667439
Publisher
Elsevier Science
Year
1990
Tongue
English
Weight
1014 KB
Volume
148
Category
Article
ISSN
0301-0104

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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