grimme-lab / gbsa-parameters

Parameter files for the GBSA implicit solvation model

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GBSA Parameters

This repository contains the parameters for the generalized Born (GB) solvation model with solvent accessible surface area (SASA), as used in the xtb program, the DFTB module of AMS and the DFTB+ program package.

Format

The parameters are read in from xtb in plain text assuming the following format

<real>  # Dielectric constant
<real>  # Molecular mass of the solvent molecule in g·mol⁻¹
<real>  # Mass density of neat solvent in kg/L
<real>  # Scaling factor for the Born radii in Ångström
<real>  # Probe radius of the solvent in Ångström
<real>  # Shift to the total energy in kcal/mol
<real>  # Born offset parameter in 0.1·Ångström
<real>  # Dummy, not used
94 * <real> <real> <real>  # Surface tension, Descreening value, H-bond strength

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Parameter files for the GBSA implicit solvation model

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