Dear Amber users,
I'm puzzled these days!
Here are my mm_pbsa and Nmode results and how to add up to get the free energy of the ligand-acceptor system?
As my reuslt shows
Free energy=?
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
Thanks in advance!
Xiao He
hx.itcc.nju.edu.cn
2004-09-25
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Received on Mon Sep 27 2004 - 15:53:01 PDT
