Hi,
I am trying to run a pair-wise decomp calculation in with MMPBSA.py, but I
am having some problems figuring out the syntax for print_res”…”
I want to know how each residue interacts with residue 328 (which is in the
ligand), so I figured, print_res=”328; 1-323” would do the trick, but this
results in a calculation of all pairs of interactions between residue 1 and
the rest, residue 2 and the rest.
Is there a better way to do it?
I also tried print_res=”328”,
But that didn’t give me what I wanted either.
Best regards,
Jesper Sørensen
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Received on Tue Feb 01 2011 - 02:00:03 PST
