The way to do this is somewhat involved for a beginner. I have done it
manually, and you can do it in the current Amber release. What you will
need to do is get a prepin format file for your molecule (antechamber
output) and then add lines manually for the EP atoms. This will take some
modifications of the connectivity. If you can send me your prepin file it
might be the easiest thing. I can tell you then what I did so you see how
to do it for yourself. I just got contracted to integrate a more diverse
EP functionality into pmemd, so in time this capability will filter down to
standard users through standard channels like tleap.
Dave
On Tue, Jan 7, 2020 at 1:41 AM 조준범 <j1300704.gmail.com> wrote:
> Hi all,
>
> I'm working on poly(ethylene oxide) with ionic liquid system.
> And now I'm trying to make peo with 2 extra points on oxygen atoms.
>
> I can make polymer without extra points, which is explained at tutorial
> site. But I have no idea how to attach extra points.
>
> Are there any site or examples I can refer to?
>
> Any advice would be grateful.
>
> --
>
> *Junbeom Cho*
>
> Integrated Ph. D. Student
>
>
>
> Theoretical and Computational Soft Matters Laboratory
>
> School of Chemical and Biological Engineering
>
> Seoul National University
>
> 1, Gwanak-ro, Gwanak-gu, Seoul, 08826, Korea
>
>
>
> Tel: +82-2-880-1529
>
> E-mail: cjb0704.snu.ac.kr
> _______________________________________________
> AMBER mailing list
> AMBER.ambermd.org
> http://lists.ambermd.org/mailman/listinfo/amber
>
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Received on Tue Jan 07 2020 - 00:00:02 PST
