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Implementation of nonadditive intermolecular potentials by use of molecular dynamics: development of a water-water potential and water-ion cluster interactions

✍ Scribed by Caldwell, James; Dang, Liem X.; Kollman, Peter A.


Book ID
118738477
Publisher
American Chemical Society
Year
1990
Tongue
English
Weight
529 KB
Volume
112
Category
Article
ISSN
0002-7863

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Molecular dynamics simulation of water n
✍ Giulio Barabino; Cesare-Gavotti; Michele Marchesi πŸ“‚ Article πŸ“… 1984 πŸ› Elsevier Science 🌐 English βš– 592 KB

Two molecular dynamics simulations, lasting 14 and 24 ps, have been performed with 150 water molecules between two walls. The waII potential is obtained by modeUing the wail as a lattice of fmed atoms, interacting with water atoms via a Lennard-Jones potential, and averaging the results. One simulat