Dear Amber Users,
When I calculate the average ESURF term from the intermediary output files
"_MMPBSA_receptor_gb.mdout.* ....etc" I get a value that is different from
the average ESURF value given in the final output file. The difference is
usually small but I don't get any difference when I do the same for other
energy components (vdw, GB...etc). Am I missing something? Do the values
given in the intermediary files correspond to the SASA thus need to be
multiplied by a factor or do they correspond to the energy and should be
used as is?
I use igb 5 and mbondi2.
--
Ahmed Taha Ayoub
PhD Candidate, Theoretical and Computational Chemistry
W4-54, Department of Chemistry
11227 Saskatchewan Drive
University of Alberta
Edmonton, Alberta T6G 2G2
Canada
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Received on Thu Jul 09 2015 - 20:00:02 PDT
