Thank you for your response.
I would like to know if I could use antechamber for this purpose, as it
uses the same am1-bcc method. I made a pdb with the serine and ligand
combined. Then, run antechamber followed by parmchk2 to produce .frcmod
files. I would like to know if this method is okay or if I should go for
charge calculation separately.
Kindly help in this regard.
Thank you
On Wed, Jul 17, 2024 at 4:04 PM Ghose Shouryo <Shouryo.Ghose.uliege.be>
wrote:
> 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)*
> _______________________________________________
> AMBER mailing list
> AMBER.ambermd.org
> http://lists.ambermd.org/mailman/listinfo/amber
>
--
*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 - 11:30:02 PDT
