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Using interpolation for fast and accurate calculation of ion-ion interactions.
Published Web Location
http://europepmc.org/articles/PMC4142335?pdf=renderNo data is associated with this publication.
Abstract
We perform extensive molecular dynamics (MD) simulations between pairs of ions of various diameters (2-5.5 Å in increments of 0.5 Å) and charge (+1 or -1) interacting in explicit water (TIP3P) under ambient conditions. We extract their potentials of mean f
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