grimme-lab / gbsa-parameters

Parameter files for the GBSA implicit solvation model

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

gbsa-parameters's Issues

Add parameter files in HSD format for DFTB+

DFTB+ has the feature of including files in the HSD input by

Solvation = {
<<< "param_gbsa_h2o.hsd"
}

Which would together with

ParserOptions = {
  IgnoreUnprocessedNodes = Yes
}

allow convenient loading of GBSA parameters once the model is merged to the DFTB+ master. Also with the HSD-python package this parameters could be easily loaded in Python for further processing and manipulation.