Hello, I am trying to create files for MMPBSA.py free energy analysis. My complex topology file (stripped of water and ions) was created successfully, however when ante-mmpbsa.py moved on to work on the receptor (which I chose to be my protein structure) I got the following error. It seems odd to me that the complex would have no problems, and then fail to create the other files. I was just wondering what the problem might be? I hope this is specific enough.
Creating receptor topology file by stripping !(.8587-48269) from 3foldposope2comp.prmtop
Error: Creating receptor topology failed!
Loaded Amber topology file 3foldposope2comp.prmtop
Reading input from STDIN...
>
IndexError: list assignment index out of range
Thanks in advance,
-Hunter
Hunter Brown
Bassoonist, Contrabassoonist, Composer, Chemical Engineering Major
University of New Mexico
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Received on Thu Aug 01 2013 - 10:30:02 PDT
