Hi,
in addition to the other recommendations:
You could use the R.E.D. server to do the parameterization, especially
the atomic charge generation; within that, Gaussian is available for the
RESP charges.
https://upjv.q4md-forcefieldtools.org/REDServer-Development/
Maybe this helps.
Anselm
Bioinformatik | NHR.FAU
Friedrich-Alexander-Universität Erlangen-Nürnberg (FAU)
Germany
Am 17.07.2024 um 12:30 schrieb SUBHASMITA MAHAPATRA MAHAPATRA via AMBER:
> 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
>
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Received on Thu Jul 18 2024 - 02:30:02 PDT
