Add an option to calculate RESP charge. This feature requires Gaussian 16.
To activate this option, use charge_method="resp" while creating a binding_molecule object:
bm = binding_molecule(charge_method="resp", nproc=20)
(nproc means the number of cores to use for Gaussian calculation.)
Add an option to calculate RESP charge. This feature requires Gaussian 16.
To activate this option, use charge_method="resp" while creating a binding_molecule object:
bm = binding_molecule(charge_method="resp", nproc=20)(nproc means the number of cores to use for Gaussian calculation.)