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- W2807285364 abstract "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." @default.
- W2807285364 created "2018-06-13" @default.
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- W2807285364 date "2018-03-08" @default.
- W2807285364 modified "2023-09-23" @default.
- W2807285364 title "Critical test of isotropic periodic sum techniques with group-based cut-off schemes" @default.
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- W2807285364 doi "https://doi.org/10.1038/s41598-018-22514-3" @default.
- W2807285364 hasPubMedCentralId "https://www.ncbi.nlm.nih.gov/pmc/articles/5843630" @default.
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