A template to create RESP2 charges
RESP 2 relies on the openeye-toolkits, ForceBalance, pybel, psi4 and respyte. We recommend to install all dependencies via conda (except for respyte). See Installation instructions: https://resp2.readthedocs.io
The example folder contains a few useful example how you can use the python API to generate
- conformations
- optimize all your molecules with psi4
- RESP1 charges
- RESP2 charges
- ForceBalance input files
- PDB files necessary for ForceBalance
Copyright (c) 2019, Michael Schauperl
Project based on the Computational Molecular Science Python Cookiecutter version 1.0.