Dear AMBER users,
Please provide me the solution for this.
Thanks & Regards
Kankana Bhattacharjee
On Tue, Sep 10, 2024 at 4:07 PM Kankana Bhattacharjee <
kankana.bhattacharjee_phd21.ashoka.edu.in> wrote:
> 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 - 05:30:02 PDT
