Critical Test of Isotropic Periodic Sum Techniques with Group-based Cut-off Schemes

Overview

Journal Sci Rep

Specialty Science

Date 2018 Mar 10

PMID 29520017

Citations 3

Authors

Takuma Nozawa

Kenji Yasuoka

Kazuaki Z Takahashi

Affiliations

Soon will be listed here.

Abstract

Truncation is still chosen for many long-range intermolecular interaction calculations to efficiently compute free-boundary systems, macromolecular systems and net-charge molecular systems, for example. Advanced truncation methods have been developed for long-range intermolecular interactions. Every truncation method can be implemented as one of two basic cut-off schemes, namely either an atom-based or a group-based cut-off scheme. The former computes interactions of "atoms" inside the cut-off radius, whereas the latter computes interactions of "molecules" inside the cut-off radius. In this work, the effect of group-based cut-off is investigated for isotropic periodic sum (IPS) techniques, which are promising cut-off treatments to attain advanced accuracy for many types of molecular system. The effect of group-based cut-off is clearly different from that of atom-based cut-off, and severe artefacts are observed in some cases. However, no severe discrepancy from the Ewald sum is observed with the extended IPS techniques.

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