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Observations concerning the treatment of long-range interactions in molecular dynamics simulations

✍ Scribed by K. Tasaki; S. McDonald; J.W. Brady

Publisher: John Wiley and Sons
Year: 1993
Tongue: English
Weight: 641 KB
Volume: 14
Category: Article
ISSN: 0192-8651
DOI: 10.1002/jcc.540140304

No coin nor oath required. For personal study only.

✦ Synopsis

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" these interactions on an atom-by-atom basis was found to produce artificial structuring in the water and affect diffusion rates. In cases where some form of short-range truncation must be used, the ST2 switching function applied on a group-bygroup basis was found to be the most realistic procedure. If atom-based shifting must be employed, a cutoff distance greater than or equal to 12.0 8, was found to be required to produce realistic results.

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