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Effects of truncating long-range interactions in aqueous ionic solution simulations

โœ Scribed by Jeffry D. Madura; B.Montgomery Pettitt


Book ID
107733115
Publisher
Elsevier Science
Year
1988
Tongue
English
Weight
332 KB
Volume
150
Category
Article
ISSN
0009-2614

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Molecular dynamics simulations of pure water employing two different empirical water models have been used to study the effects of different methods for truncation of long-range interactions in molecular mechanics calculations. As has been observed previously in integral equation studies, "shifting"