Hi,
I am doing Gaussian QM/MM calculation, and I had generated the ESP file in
Gausssian09 (hf/6-31g(d) scf=tight pop=mk iop(6/41=10,6/42=17,6/50=1) for
the ligand and used it as input for the antechamber to generate
amber parameters and used resp to generate charge for the ligand (QM
region). But I am not sure whether Gaussian using the intended
Amberforcefield/Amber parameters to generate the ligand parameter while
generating ESP and while doing the QM/MM calculation.
So I would like to know is there any way to specify which Amberforcefield
to be used for the particular calculation, in the Gaussian input (either in
ESP input or QM/MM input)?
--
Thanks and Regards,
Rinsha. C H
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Received on Mon Mar 01 2021 - 05:30:01 PST
