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
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Tue Sep 10 2024 - 04:00:02 PDT
