ArticleJournal of chemical theory and computation2011
Pairwise long-range compensation for strongly ionic systems.
Article in Journal of chemical theory and computation, 2011. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 4 papers.
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Who cites it
4 citing papers in PubMed.
- Non-Ewald methods for evaluating the electrostatic interactions of charge systems: similarity and difference.Biophysical reviews · 2022Review
- Treating electrostatics with Wolf summation in combined quantum mechanical and molecular mechanical simulations.The Journal of chemical physics · 2015Article
- Natural polarizability and flexibility via explicit valency: the case of water.The Journal of chemical physics · 2012Article
- Toward the correction of effective electrostatic forces in explicit-solvent molecular dynamics simulations: restraints on solvent-generated electrostatic potential and solvent polarization.Theoretical chemistry accountsArticle
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Authors and funding
2 authors.
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Abstract
We propose a pairwise compensation method for long-range electrostatics, as an alternative to traditional infinite lattice sums. The approach represents the third generation in a series beginning with the shifted potential corresponding to counterions surrounding a cutoff sphere. That simple charge compensation scheme resulted in pairwise potentials that are continuous at the cutoff, but forces that are not. A second-generation approach modified both the potential and the force such that both are continuous at the cutoff. Here we introduce another layer of softening such that the derivative of the force is also continuous at the cutoff. In strongly ionic liquids, this extension removes structural artifacts associated with the earlier pairwise compensation schemes, and provides results that compare well with Ewald sums.
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