[AMBER] running tleap for complex having covalent bond between protein and ligand

From: SUBHASMITA MAHAPATRA MAHAPATRA via AMBER <amber.ambermd.org>
Date: Wed, 17 Jul 2024 16:00:17 +0530

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 - 04:00:03 PDT