✦ LIBER ✦
Polarization constraints in molecular dynamics simulation of aqueous solutions: The surface constraint all atom solvent (SCAAS) model
✍ Scribed by A. Warshel; G. King
- Publisher
- Elsevier Science
- Year
- 1985
- Tongue
- English
- Weight
- 434 KB
- Volume
- 121
- Category
- Article
- ISSN
- 0009-2614
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✦ Synopsis
A dynamical all-atom surktce-consrminsd model [or simulation or ions in polar solvrnrs is presented. This model. which is based on the previously proposed SCSSD modtl. conccnlrarcs on the key elccwosrnric aspecl or solvent polarization. The constraint or the model ensure thal the polarizalion and olher properlies of Ihe surke molecules in systems u%h n small number or solvenl molecules will be similar 10 the corrccponding properks in an inliniw system. The model is quite elkEve and is expeclrd LO bc very useful in reducing rhe convergence problems sssociared with using periodic boundary condiIions.