How do I add partial charges to a molecule using Gaussian without minimization energy?

Susantha K Ganegamage @Susantha-Ganegamage

18 September 2020 1 3K Report

I have done docking a ligand molecule with a receptor. After the docking, I separated the ligand from the receptor. Now I need to add partial charges to the ligand without minimizing its energy.

Yoshinobu Ishikawa

Hi Susantha,

Try Open Babel. Its usage is as follows:

babel -ipdb lig.pdb -omol2 lig.mol2 --partialcharge eem

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