Related Experiment Video
Updated: Jun 14, 2026

Modeling the Size Spectrum for Macroinvertebrates and Fishes in Stream Ecosystems
Published on: July 30, 2019
SAMPL2 and continuum modeling
Anthony Nicholls1, Stanislaw Wlodek, J Andrew Grant
1OpenEye Scientific Software Inc, Santa Fe, NM 87508, USA.
Abstract:
An account is given of our contributions to the SAMPL2 challenge for vacuum-water transfer energies. These contributions include different charge sets and radii used with Poisson-Boltzmann continuum theory applied to a single low-energy conformation. A rationale for this approach is given, including a summary of what we have learnt over previous SAMPL events. The results strongly suggest the need for new and repeated experimental measurements, both to clarify what appears to be experimental discrepancies in older measurements and to advance the field in a statistically sound manner.
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