HUT2 = HIP2 + HAPTIC3 + HEPTAD2 + SETH

SETH: Solvent-parameter Estimation Tool for HAPTIC3/HEPTAD2

Use SETH to estimate solvent-system parameters (including ionic strength, relative permittivity [i.e., dielectric constant], dipole-ion cutoff distance and donor/acceptor parameters for hydrogen-bonding/similar interactions) for HAPTIC3 and HEPTAD2.

Temperature (K):
Input solvent-system composition data (headerless CSV format):
net charge number of molecule/ion (0 for zwitterion),
gas-phase dipole moment (Debye units; 0 for ion),
molar volume (mL/mol; placeholder value for ion),
donor-site count per molecule/ion,
mean donor (α) parameter value for molecule/ion,
acceptor-site count per molecular/ion,
mean acceptor (β) parameter value for molecule/ion,
relative permittivity at 25°C (placeholder value for ion),
molar concentration (mol/L; guess for 1st line),
molecule/ion identifier label (e.g., H2O, Na+ or Cl-).
NB: 1st line must be for molecule rather than ion!

Notes:

  1. CSV data must comprise at least one line for a solvent molecule (e.g., water), with 1st line being for a solvent or cosolvent molecule (e.g., urea) whose concentration may be adjusted by SETH to ensure that all other specified solvent-system component concentrations are maintained (if this is at all physically plausible).
  2. Ionic strength must be sufficiently high where solvent (e.g. water) autoionization occurs (e.g., so that products of said autoionization may be neglected, as in 0.15 M aqueous NaCl).
  3. Ensure that last character in CSV data text is on the last data line (i.e., row) of said text to avoid generating error message.