[AMBER] Partial charge calculation from gaussian ESP calculation

From: Intravaia, Lauren E via AMBER <amber.ambermd.org>
Date: Fri, 8 Mar 2024 21:14:04 +0000

Hello,

I am trying to generate non-standard forcefield parameters for drug-like molecules necessary for MD simulation of protein-drug complexes using the AMBER ff19sb force field.

After geometry optimization and electrostatic potential calculations in gaussian, what is the recommended AMBER program for resp charge fitting?

Thank you,
Lauren

--
Lauren Intravaia
PhD Candidate
Lab of Dr. Celia Schiffer
Dept. of Biochemistry and Molecular Biotechnology
University of Massachusetts Chan Medical School
364 Plantation St. LRB 970D
Email: lauren.intravaia.umassmed.edu<mailto:lauren.intravaia.umassmed.edu>
Website: https://www.umassmed.edu/schifferlab/
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Received on Fri Mar 08 2024 - 13:30:02 PST