Here are my results and how to get the free energy of the ligand-acceptor system
1)binding
# COMPLEX RECEPTOR LIGAND
# ----------------------- ----------------------- -----------------------
# MEAN STD MEAN STD MEAN STD
# ======================= ======================= =======================
ELE -7741.60 30.85 -7355.18 30.79 -374.77 2.54
VDW -1341.17 29.36 -1311.00 29.12 16.93 1.75
INT 6587.63 37.20 6527.17 36.40 59.75 5.67
GAS -2495.14 36.07 -2139.02 33.83 -298.09 3.10
PBSUR 84.95 0.43 86.04 0.37 3.52 0.04
PBCAL -6186.86 271.26 -5610.83 41.09 -20.78 1.95
PBSOL -6101.91 270.94 -5524.78 41.07 -17.25 1.95
PBELE -13928.46 285.48 -12966.01 22.68 -395.55 3.51
PBTOT -8597.05 304.19 -7663.80 50.79 -315.35 2.89
GBSUR 122.33 0.62 123.90 0.54 5.07 0.05
GB -5513.21 36.99 -5520.72 35.53 -22.74 0.58
GBSOL -5390.88 37.09 -5396.81 35.64 -17.67 0.60
GBELE -13254.81 8.34 -12875.90 8.49 -397.51 2.68
GBTOT -7886.03 40.88 -7535.83 42.19 -315.76 3.00
# DELTA
# -----------------------
# MEAN STD
# =======================
ELE -11.64 2.64
VDW -47.10 1.67
INT 0.71 0.48
GAS -58.03 2.81
PBSUR -4.62 0.07
PBCAL -555.26 284.58
PBSOL -559.88 284.55
PBELE -566.90 286.01
PBTOT -617.91 285.92
GBSUR -6.65 0.10
GB 30.25 2.95
GBSOL 23.60 3.00
GBELE 18.60 1.13
GBTOT -34.43 1.69
2)nmode
# MEAN STD
# =======================
TSTRA 13.13 0.00
TSROT 11.05 0.01
TSVIB 34.27 0.49
TSTOT 58.45 0.50
In nmode it said
No skew or curtosis when zero variance in moment
No skew or curtosis when zero variance in moment
[1] Done mm_pbsa.pl mm_pbsa.in > mm_pbsa.log
Xiao He
hx.itcc.nju.edu.cn
2004-09-25
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Received on Sat Sep 25 2004 - 04:53:00 PDT
