Comments (4)
Those files hail back to at least Andrew, and possibly from the Fortran code/paper (with Dennis, et. al.). I'll have to dig in to verify the latter.
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I'm not trying to assert that the example is correct. Only that the value there appears to have come from Parameterization of a geometric flow implicit solvation model.
The Calculation procedure section states:
For each force-field and solute dielectric coefficient value, we calculated the root mean square error (χ) between the experimental (ΔGexpt) and calculated (ΔGcalc) solvation free energies for the entire 17 molecule set in the pressure-surface tension (p-γ) parameter space. A grid-based parameter optimization was performed over a range that generally included p values from 10−4 to approximately 0.1 kcal/(mol·Å3) and γ values from 10−5 to approximately 0.1 kcal/(mol·Å2). The exact ranges of values and search increments used to explore the p-γ parameter space for each force-field are summarized in Supporting Information Table S1 for ϵs = 1. We denote the minimum value of χ in the p-γ parameter space as χmin. Therefore, the (p,γ) point at which χ = χmin, corresponds to the optimal values of pressure, popt, and surface tension, γopt.
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@mvaliev -- another geometric flow issue; would you take this?
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