Dear amber users,
I did a binding free energy of a ligand to a protein using mm_pbsa.pl, here
is the result:
# DELTA
# -----------------------
# MEAN STD
# =======================
ELE -67.88 7.84
VDW -66.86 3.92
INT -0.00 0.00
GAS -134.74 8.89
PBSUR -57.52 1.98
PBCAL 115.17 9.15
PBSOL 57.64 9.07
PBELE 47.29 8.98
PBTOT -77.10 9.24
GBSUR -9.67 0.33
GB 160.07 21.87
GBSOL 150.40 21.87
GBELE 92.20 22.30
GBTOT 15.66 22.00
I am wondering why PBTOT can be -77.10 while GBTOT be 15.66, I think it
does not make sense. So how should I explain such a situation? Thanks very
muc!
--
Best Regards,
Qinghua
Ph.D. student
Juelich Research Center
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Received on Sun Nov 20 2011 - 00:30:03 PST
