𝔖 Bobbio Scriptorium
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Mass and step length optimization for the calculation of equilibrium properties by molecular dynamics simulation

✍ Scribed by Régis Pomès; J.Andrew McCammon


Book ID
107734690
Publisher
Elsevier Science
Year
1990
Tongue
English
Weight
343 KB
Volume
166
Category
Article
ISSN
0009-2614

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The deuterium quadrupole coupling constant and asymmetry parameter in heavy water were determined using ab initio SCF calculations. Snapshots from a molecular dynamics simulation were used to give liquid water cluster configurations and the influence of simulation parameters on the quadrupole coupli