dear amber users,
The MM_PBSA was performed without any error emerged. But the value of PBCAL
(reaction field energy calculated by PB) in the statistics.out file is zero..
Why did it happen? The only special in my system is that six active-site
water molecules were considered as recepter with the protein. Here is the
statistic.out file:
# COMPLEX RECEPTOR LIGAND
# ----------------------- ----------------------- -----------------------
# MEAN STD MEAN STD MEAN STD
# ======================= ======================= =======================
ELE -10282.99 84.37 -9891.06 79.67 -245.73 3.04
VDW -1503.96 28.45 -1463.47 28.60 23.52 3.01
INT 2453220.43 665175.31 2453112.93 665174.64 107.50 5.90
GAS 2441433.48 665174.79 2441758.41 665167.82 -114.71 5.34
PBSUR 227.76 0.54 225.25 0.55 3.80 0.01
PBCAL 0.00 0.00 0.00 0.00 0.00 0.00
PBSOL 227.76 0.54 225.25 0.55 3.80 0.01
PBELE -10282.99 84.37 -9891.06 79.67 -245.73 3.04
PBTOT 2441661.24 665174.65 2441983.65 665167.66 -110.92 5.34
# DELTA
# -----------------------
# MEAN STD
# =======================
ELE -146.20 12.60
VDW -64.01 3.79
INT -0.00 0.00
GAS -210.21 13.37
PBSUR -1.29 0.12
PBCAL 0.00 0.00
PBSOL -1.29 0.12
PBELE -146.20 12.60
PBTOT -211.50 13.40
any advise will be appreciated. thank you!
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Received on Fri Nov 04 2005 - 06:53:01 PST
