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Direct Derivation of van der Waals Force Field Parameters from Quantum Mechanical Interaction Energies

✍ Scribed by Bordner, A. J.; Cavasotto, C. N.; Abagyan, R. A.

Book ID
121341585
Publisher
American Chemical Society
Year
2003
Tongue
English
Weight
79 KB
Volume
107
Category
Article
ISSN
0022-3654

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Use of test particle calculations for th
Use of test particle calculations for the derivation of van der Waals parameters used in force fields
✍ Hill, JοΏ½rg-R. πŸ“‚ Article πŸ“… 1997 πŸ› John Wiley and Sons 🌐 English βš– 268 KB πŸ‘ 2 views

Test particle calculations are employed to derive van der Waals parameters for methane. It is shown that it is possible to derive these parameters completely based on ab initio calculations. The newly derived parameters are tested in molecular dynamics calculations of liquid methane and the results