## Abstract On the basis of quantum chemical calculations C^α^‐glycyl radical parameters have been developed for the OPLS‐AA/L force field. The molecular mechanics hypersurface was fitted to the calculated quantum chemical surface by minimizing their molecular mechanics parameter dependent sum‐of‐s
✦ LIBER ✦
Development of OPLS-AA Force Field Parameters for 68 Unique Ionic Liquids
✍ Scribed by Sambasivarao, Somisetti V.; Acevedo, Orlando
- Book ID
- 120938206
- Publisher
- American Chemical Society
- Year
- 2009
- Tongue
- English
- Weight
- 462 KB
- Volume
- 5
- Category
- Article
- ISSN
- 1549-9618
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## Abstract **Symbiosis:** Far‐infrared spectra can be used to check the quality of force fields for molecular dynamics simulations of ionic liquids. On the other hand, MD simulations can explain the molecular basis of measured properties for this new liquid material (see picture).magnified image