Sorry for attaching the 1h1q~1h1r.xml file in the previous email.
On Tue, Sep 10, 2024 at 4:05 PM Kankana Bhattacharjee <
kankana.bhattacharjee_phd21.ashoka.edu.in> wrote:
> Dear AMBER users,
>
> I have obtained dvdl.dat and efep.dat files for the ACES tutorial for com
> and aq systems for single trial run. After that, I have made results folder
> under rbfe. Then used python DiscoverEdges.py script to get xml file. But,
> for my case only one xml file is generated i.e, 1h1q~1h1r.xml after
> processing the DiscoverEdges script. Now, kindly help me how to proceed
> with this xml file to obtain the final output i.e, relative binding free
> energy ?
>
> Here, I am attaching my DiscoverEdges.py script and 1h1q~1h1r.xml file.
>
> Your suggestion is highly appreciated.
>
> Thanks and regards
> Kankana Bhattacharjee
> Ph.D. Scholar
> Department of Chemistry
> Ashoka University
> Sonipat, Haryana
>
>
>
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Received on Tue Sep 10 2024 - 04:00:02 PDT
