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
