AMBER: question about mm_gbsa output file

From: michael chen <michael_chen1_2000.yahoo.com>
Date: Wed, 9 Feb 2005 10:10:06 -0800 (PST)

Hi there,

I am trying to use mm_gbsa to calculate free energy
for
each snapshots from the trajectories.

I have a question about mm_pbsa output file.
One output file contains information about calculation
for each frame(snapshot).
One output file contains the average over all
snapshots.

I can recognize the almost all corresponding terms in
both files except one term.
GBSURF and Surface area,

Could someone tell me that
how I can calculate GBSURF, the non-polar contribution
to the solvation, from surface area value?
Thanks a lot.

Michael



                
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Received on Wed Feb 09 2005 - 18:53:00 PST
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