https://github.com/grimme-lab/gbsa-parameters
Parameter files for the GBSA implicit solvation model
https://github.com/grimme-lab/gbsa-parameters
dftb dftbplus solvation tight-binding
Last synced: 3 months ago
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Parameter files for the GBSA implicit solvation model
- Host: GitHub
- URL: https://github.com/grimme-lab/gbsa-parameters
- Owner: grimme-lab
- License: cc-by-sa-4.0
- Created: 2020-02-26T08:31:36.000Z (over 6 years ago)
- Default Branch: main
- Last Pushed: 2021-02-28T10:15:43.000Z (over 5 years ago)
- Last Synced: 2025-06-25T08:05:26.655Z (11 months ago)
- Topics: dftb, dftbplus, solvation, tight-binding
- Language: Awk
- Homepage:
- Size: 63.5 KB
- Stars: 3
- Watchers: 2
- Forks: 1
- Open Issues: 0
-
Metadata Files:
- Readme: README.md
- License: LICENSE
Awesome Lists containing this project
README
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`](https://github.com/grimme-lab/xtb) program,
the [DFTB module of AMS](https://www.scm.com/product/dftb/) and
the [DFTB+](https://github.com/dftbplus/dftbplus) program package.
Format
------
The parameters are read in from `xtb` in plain text assuming the following format
```
# Dielectric constant
# Molecular mass of the solvent molecule in g·mol⁻¹
# Mass density of neat solvent in kg/L
# Scaling factor for the Born radii in Ångström
# Probe radius of the solvent in Ångström
# Shift to the total energy in kcal/mol
# Born offset parameter in 0.1·Ångström
# Dummy, not used
94 * # Surface tension, Descreening value, H-bond strength
```