As working with tutorial 3 of MM_PBSA, I found the following message in the
FINAL_RESULTS_MMPBSA.dat file.
WARNINGS:
igb=2 should be used with mbondi2 pbradii set.....
So I have carried out another trial calculations using a set of trmtop files
created with "set default PBradii mbondi2" command, which gave different
energy values for both GB and PB methods.
Also I've got the same message again in the FINAL_RESULTS_MMPBSA.dat file
produced by the trial calculations.
I wonder that I don't have to worry about this warning any way, and is this
Ok to use the trmtop files based on the normal PBradii setting according to
the tutorial, even using igb = 2 option ?
I am very confusing.
Thank you
Regards.
Toshi Yui
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Received on Tue Dec 20 2011 - 06:00:04 PST
