Derivation of non-bonded force field parameters from Atom-in-Molecules density partitioning.
Required dependencies:
- ORCA 5.0.3 https://orcaforum.kofo.mpg.de/app.php/portal
- openff-toolkit 0.18.0 https://github.com/openforcefield/openff-toolkit
- openmmtools 0.26.0 https://github.com/choderalab/openmmtools
- qc-denspart https://github.com/theochem/denspart
- qc-iodata: https://github.com/theochem/iodata
- qc-gbasis: https://github.com/theochem/gbasis
git clone https://github.com/QCMM/ffparaim.git
cd ffparaim
conda env create -n ffp -f environment.yml
conda activate ffp
pip install .
(There are no releases yet.)
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