Maybe you can adapt GAFF params.
http://ambermd.org/antechamber/gaff.html
Bill
On 11/28/17 11:50 PM, minyuan.mail.ustc.edu.cn wrote:
> Hi,
>
> I want to put a small molecule (AsO3H3) into a peptide PDB file.
> I can calculate and optimize AsO3H via Gaussian or DMol3.
>
> But how to generate the force fied file of AsO3H3?
>
> What I find is the tutorials about protein containing Fe AND Zn.
> It still not very clear to me.
>
> Looking forward to hear your reply soon.
>
> Best wishes
> Yuan Min
>
>
> minyuan.mail.ustc.edu.cn
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Received on Wed Nov 29 2017 - 00:30:03 PST
