Dear all,
I was trying to run a 3-trajectory MM-GBSA calculation on my system but kept running into a problem caused by a length error.
After some thorough debugging, I think I might have found a small mistake in the make_trajs.py script.
Since I’m not entirely sure about this I wanted to post it here so other people might confirm/disprove this.
Line 197 and 243 of the make_trajs.py script contain a traj.Outtraj command which I believe should be replaced with rectraj and ligtraj respectively.
When running it after this change it seems to avoid this length error.
In case my finding is incorrect, I would really like to know why so I can continue debugging and understand the code better.
Sincerely yours,
Wouter
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Received on Mon Jul 14 2025 - 02:30:02 PDT
