hi all
I am putting up my statistics.out file here. I am not getting rational
behind the high internal energy and van der Waal energy of the ligands. I
also extracted frame of the lowest energy after production and generated PDB
using ptraj. No distortion in the ligand was found. When extracted snapshots
of ligand was checked in Sirius Visualizer, it was found distorted.
-----------------------
# MEAN STD MEAN STD MEAN
STD
# ======================= =======================
=======================
ELE -15343.40 101.35 -15235.77 101.75 -19.35
1.74
VDW -2121.20 34.56 -2085.09 34.58 957440.23
25679.73
INT 10931.11 61.79 10885.11 61.81 68950.58
2022.07
GAS -6533.49 108.04 -6435.75 108.60 1026371.47
25533.50
PBSUR 126.74 0.99 127.93 0.96 3.62
0.02
PBCAL -5118.17 83.44 -5143.26 83.99 -92.69
1.40
PBSOL -4991.43 83.37 -5015.33 83.92 -89.07
1.40
PBELE -20461.58 40.25 -20379.03 40.15 -112.04
1.67
PBTOT -11524.92 65.33 -11451.08 65.57 1026282.40
25533.44
GBSUR 167.14 1.31 168.73 1.27 3.59
0.02
GB -5192.02 78.25 -5200.97 78.53 -90.67
1.52
GBSOL -5024.88 78.19 -5032.24 78.46 -87.08
1.51
GBELE -20535.42 38.27 -20436.74 38.24 -110.02
1.73
GBTOT -11558.36 62.59 -11467.99 62.77 1026284.39
25533.66
Please give your suggestions
Thanks in advance.
--
Nitu Bansal
M.S Pharm
Research Scholar
Department of Pharmacoinformatics
S.A.S Nagar NIPER Mohali (Chandigarh)
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Received on Tue Feb 22 2011 - 23:00:05 PST
