Hello,
I have just run mm_pbsa_stability.in script and this is the first output
that I have got from the program. I am getting extremely large numbers.
Can any one point me in the direction where I can make sense of where I
am going wrong.
The output numbers are listed below.
# COMPLEX RECEPTOR
LIGAND
# -----------------------
----------------------- -----------------------
# MEAN STD MEAN STD
MEAN STD
# ======================= =======================
=======================
ELE -41.52 510.07 1214.41 380.65
219.18 28.23
VDW 2871679.52 4061479.31 872210.70 1233743.76 1999534.39
2827735.56
INT 2821232.42 3988262.57 1181076.32 1668829.40 1640169.87
2319434.03
GAS 5692870.42 8050251.95 2054501.43 2902953.80 3639923.44
5147197.82
PBSUR 22.80 1.14 21.98 0.25
7.22 1.93
PBCAL -1719.66 663.30 -2183.02 566.89
-312.60 45.27
PBSOL -1696.86 662.16 -2161.04 566.64
-305.38 43.34
PBELE -1761.18 153.24 -968.61 186.24
-93.42 17.03
PBTOT 5691173.56 8049589.79 2052340.39 2902387.16 3639618.06
5147154.49
GBSUR 32.84 1.64 31.65 0.36
10.39 2.78
GB -4767.47 803.63 -5995.99 662.71
-283.38 61.88
GBSOL -4734.63 801.99 -5964.34 662.36
-272.99 59.10
GBELE -4808.99 293.56 -4781.58 282.06
-64.20 33.64
GBTOT 5688135.78 8049449.97 2048537.10 2902291.45 3639650.45
5147138.73
Many thanks
Shozeb Haider
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Received on Thu Oct 12 2006 - 20:36:12 PDT
