VMD-L Mailing List

From: jrhau lung (jrhaulung_at_gmail.com)
Date: Mon May 21 2018 - 19:22:37 CDT

Hi Alex:
    Although this does not answer your question, and is not the a correct
way to obtain a good force filed parameter, maybe you try the CGenFF by
Dr. Vanommeslaeghe?

sincerely,

Jrhau

2018-05-22 2:05 GMT+08:00 Alex Saad-Falcon <alexsaadfalcon_at_gmail.com>:

> Hello all,
>
> I am currently trying to parameterize the ligand for the protein here:
> https://www.rcsb.org/structure/3szt
> swissparam.ch just results in parameters that cause the ligand to explode
> when run in namd.
>
> I do not have Gaussian, and my university is on their ban list. If someone
> could do the parameterization for me, I would be very grateful. It should
> not take too long since it is just a single ligand.
>
> I can send you the pdb files for just the ligand if you ask. Thanks in
> advance,
>
> Alex
>
>
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