Dear AMBER users,
I was able to generate the dat files using *ti.mdout files. After
activating FE_Toolkit module in /com/t1, I have typed: edgembar-amber2dats.py
-o . *ti.mdout
After that, in the same folder, I have used python DiscoverEdge.py after
modifying "complex" to "com" and "solavated" to "aq". But getting the error
as:
*Traceback (most recent call last): File "DiscoverEdges.py", line 26, in
<module> edges = edgembar.DiscoverEdges(s,exclude_trials=exclusions,
File
"/apps/scratch/compile/amber22-gpu/amber22_src/fe-toolkit/build/local/lib/python3.8/site-packages/edgembar/DiscoverEdges.py",
line 96, in DiscoverEdges raise Exception(f"target name manually set to
'{target}',"Exception: target name manually set to 'com', but no
directories had that name*
I am attaching the Discoveredges.py file herewith.
Kindly help me with this.
Thanks & Regards
Kankana Bhattacharjee
Ph.D. Scholar
Department of Chemistry
Ashoka University
Sonipta, Haryana, India
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Received on Wed Aug 28 2024 - 22:30:02 PDT
