Hello,
You can user the Amber’s QUICK program to generate charges rather than resp say am1 or bcc. This does not require Gaussian..
Best
Shouryo
From: SUBHASMITA MAHAPATRA MAHAPATRA via AMBER <amber.ambermd.org>
Date: Wednesday, 17 July 2024 at 12:32
To: AMBER Mailing List <amber.ambermd.org>
Subject: [AMBER] running tleap for complex having covalent bond between protein and ligand
Hi,
I am running tleap for a complex pdb with a covalent bond between SER46 of
protein and CAH atom of ligand. I am following this tutorial:
https://ambermd.org/tutorials/advanced/tutorial1_adv/. However, I am stuck
with the RESP charge calculation as I don't have a license for Gaussian.
Also, I would like to know how to generate the .frcmod file.
Kindly help me in this regard.
Thank you
--
*Yours Sincerely*
*Subhasmita Mahapatra*
*Ph.D. Scholar (PMRF)*
*Computational Biophysics Group*
*Department of Biosciences and Biomedical Engineering*
*Indian Institute of Technology, Indore*
*Madhya Pradesh, India (453552)*
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Received on Wed Jul 17 2024 - 04:00:02 PDT
