At present QUICK is not yet integrated with antechamber.
I took a look at the QUICK output file you attached. The structure does not have any hydrogen atoms. You will need to fix your structure before proceeding with your project.
All the best,
Andy
—
Dr. Andreas W. Goetz
Associate Research Scientist
San Diego Supercomputer Center
Tel: +1-858-822-4771
Email: agoetz.sdsc.edu
Web: www.awgoetz.de
On Jul 19, 2024, at 10:35 AM, SUBHASMITA MAHAPATRA MAHAPATRA via AMBER <amber.ambermd.org> wrote:
Hi,
I am trying to simulate a complex having covalent bond between its ligand
and receptor protein (serine residue). So, I extracted the serine residue
with ligand and ran QUICK to calculate the charge. I would like to know if
there is a way of using the QUICK output file to generate .frcmod file
using antechamber. I am attaching the output file for reference.
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 Fri Jul 19 2024 - 20:30:02 PDT
