Hi Zhicheng,
Sorry for forgetting to reply this email.
You can try MCPB.py for parameterizing the arsenous acid.
In order for MCPB.py to recognizing the As3+ ion, the PDB file should have “ARS” and “AS” as the residue and atom names of As3+ respectively.
Pengfei
> On Jul 20, 2018, at 12:25 AM, Zuo, Zhicheng <Zhicheng.Zuo.unthsc.edu> wrote:
>
> Hello everyone:
>
> I have a simulation system containing the arsenous acid (H3AsO3) molecules in the aqueous solution.
>
> The problem I am facing is that there are no force filed parameters involving Arsenic (As) in AMBER.
>
> How to parameterize this inorganic acid from the scratch?
>
> Any suggestion and experience would be greatly appreciated!
>
>
> Best,
>
> Zhicheng
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Received on Sat Sep 08 2018 - 12:30:03 PDT
