AMBER Archive (2008)

Subject: AMBER: about mmpbsa out data

From: ecustipp (ecustipp_at_163.com)
Date: Tue Dec 23 2008 - 20:21:22 CST

 Dear Amber,  
 I had do mmpbsa analysis, the statistics.out file is below:
# COMPLEX RECEPTOR LIGAND
# ----------------------- ----------------------- -----------------------
# MEAN STD MEAN STD MEAN STD
# ======================= =======================
ELE -11180.89 113.00 -11118.96 113.40 -52.34 2.87
VDW -2452.97 38.21 -2399.17 36.78 0.65 2.33
INT 28127.61 4809.10 28007.78 4809.54 119.83 6.31
GAS 14493.76 4844.36 14489.65 4844.62 68.15 7.11
PBSUR 185.23 1.88 187.04 1.61 6.42 0.12
PBCAL -7525.95 105.82 -7547.79 105.48 -34.29 2.06
PBSOL -7340.72 104.89 -7360.75 104.73 -27.87 1.99
PBELE -18706.84 47.11 -18666.75 45.00 -86.64 1.37
PBTOT 7153.04 4829.93 7128.90 4828.56 40.28 6.48

# DELTA
# -----------------------
# MEAN STD
# =======================
ELE -9.58 7.38
VDW -54.46 5.24
INT -0.00 0.00
GAS -64.04 9.14
PBSUR -8.24 0.59
PBCAL 56.13 10.18
PBSOL 47.90 9.99
PBELE 46.55 6.41
PBTOT -16.14 5.81

the PBTOT for "Complex", "Receptor", "ligand" seems abnormal: Large STD and positive PBTOT for receptor and ligand.
So, I'm wander is this out data believable?
Thanks in advance!!!

Yours,
Alice Wang

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