Charge grouping approaches to calculation of electrostatic forces in molecular dynamics of macromolecules.

Abstract

Calculation of long-range electrostatic interactions is the most time-consuming step in theoretical simulation of the structure and dynamics of macromolecules. In practice very short cutoff distances are used, which may distort the behavior of the model system. We describe two accurate approaches to calculation of electrostatic forces based on hierarchical… (More)

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