资 源 简 介
A DFTB3 package for python to make a lot of things possible with and easy to use.
You have a calculator module to use basic vector math to calculate distances or angles of your DFTB3 output and you can calculate energies and incremental ligand binding energies.
The filework class covers all DFTB3-related file type conversion (mainly gen fomrat to xyz) and file movement, clean-ups and file creation.
The parametrizer class does everything from creating electronic parameters to fitting repulsive potentials.
Finally there"s a dftb3 class that"s solely responsible for dftb3 runs and scanning action.
It is absolutely rudimentary in function, but pretty practicable once you know what you can do. A parametrization script is added as an example of what you can do with this package.
Enjoy!
