ArticleScientific reports2018
Critical test of isotropic periodic sum techniques with group-based cut-off schemes.
Article in Scientific reports, 2018. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 3 papers.
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3 citing papers in PubMed, 7 citations in OpenAlex.
- Papaverinol-Molecules (Basel, Switzerland) · 2023Article
- The homogeneity condition: A simple way to derive isotropic periodic sum potentials for efficient calculation of long-range interactions in molecular simulation.The Journal of chemical physics · 2019Article
- A fast and accurate computational method for the linear-combination-based isotropic periodic sum.Scientific reports · 2018Article
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3 authors at 2 institutions in 1 country.
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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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