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

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Abstract
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‐by‐group 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 Å was found to be required to produce realistic results. © 1993 John Wiley & Sons, Inc.