Dear amber users,
When I use mmgbsa.py to decompose interaction energy between a ligand and a
protein, I have the following problem.
In the input file, I put a lot of items in "print_res". For example, I set
"print_res=1-6,29-43,53,55-58,60,96-105,225,248,250-258,266-280,289,291,298,314-327".
However, in my output file, only "1-6,29-43,53,55-58,60,96-105,225,248" get
their energy calculated. "248,250-258,266-280,289,291,298,314-327" don't
appear in the output file. Does anyone know the reason? Thank you.
Yi An
Department of Chemistry
Texas A&M University
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Received on Wed Aug 24 2011 - 15:00:03 PDT
