Development of an All-Atom Force Field for the Simulation of Liquid Crystal Molecules in Condensed Phases (LCFF)
β Scribed by Cook, Melanie J.; Wilson, Mark R.
- Book ID
- 120707659
- Publisher
- Taylor and Francis Group
- Year
- 2001
- Tongue
- English
- Weight
- 745 KB
- Volume
- 357
- Category
- Article
- ISSN
- 1058-725X
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π SIMILAR VOLUMES
## Abstract **Symbiosis:** Farβinfrared 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
In order to obtain a better description for the membrane area of a lipid bilayer, the potential parameter set OPLS, modified with respect to the interaction for the alkyl chain, was adopted for the present molecular dynamics simulation. A long-time and large-scale calculation based upon this modifie