AMBER Archive (2008)

Subject: AMBER: binding energy: high ELE

From: CHAMI F. (fatima.chami_at_durham.ac.uk)
Date: Wed Sep 10 2008 - 10:15:40 CDT

Dear All,

I calculated the free binding energy in implicit solvent using the MM-PBSA utility program. The ELE is positive which is odd cause I the structure is neutral. The stability calculation shows again a positive ELE .. what could have gone wrong?
Fatima

# DELTA
# -----------------------
# MEAN STD
# =======================
ELE 633.75 16.99
VDW -19.68 2.84
INT 0.00 0.00
GAS 614.07 14.15
PBSUR -2.35 0.33
PBCAL -617.61 14.85
PBSOL -619.95 15.18
PBELE 16.14 2.14
PBTOT -5.89 1.03
GBSUR -2.35 0.33
GB -617.83 14.09
GBSOL -620.18 14.42
GBELE 15.91 2.90
GBTOT -6.11 0.27

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