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Entropy 2013, 15(8), 3249-3264; doi:10.3390/e15083339

Truncation Effects of Shift Function Methods in Bulk Water Systems

Department of Mechanical Engineering, Keio University, 3-14-1 Hiyoshi, Kohoku-ku, Yokohama, Kanagawa 223-8522, Japan
Received: 30 June 2013 / Revised: 5 August 2013 / Accepted: 7 August 2013 / Published: 13 August 2013
(This article belongs to the Special Issue Molecular Dynamics Simulation)
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Abstract

A reduction of the cost for long-range interaction calculation is essential for large-scale molecular systems that contain a lot of point charges. Cutoff methods are often used to reduce the cost of long-range interaction calculations. Molecular dynamics (MD) simulations can be accelerated by using cutoff methods; however, simple truncation or approximation of long-range interactions often offers serious defects for various systems. For example, thermodynamical properties of polar molecular systems are strongly affected by the treatment of the Coulombic interactions and may lead to unphysical results. To assess the truncation effect of some cutoff methods that are categorized as the shift function method, MD simulations for bulk water systems were performed. The results reflect two main factors, i.e., the treatment of cutoff boundary conditions and the presence/absence of the theoretical background for the long-range approximation.
Keywords: molecular-dynamics simulations; long-range interactions; liquid water; electrostatic interactions; reaction field molecular-dynamics simulations; long-range interactions; liquid water; electrostatic interactions; reaction field
This is an open access article distributed under the Creative Commons Attribution License (CC BY 3.0).

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Takahashi, K.Z. Truncation Effects of Shift Function Methods in Bulk Water Systems. Entropy 2013, 15, 3249-3264.

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