Dear Users,
I am trying to monitor closest 20 water residues to residue 1-26 of solute
using cpptraj, the statements i used are like this :
closest 20 :1-26 oxygen closestout closest_20_waters.dat outprefix
closest_20
I am unable to understand the meaning of column 2, here is a small output :
#Frame Mol Dist FirstAtm
1 2981 1.8155 9742
1 3470 1.8170 11209
1 1933 1.8220 6598
1 43 1.8980 928
1 2303 1.9130 7708
1 5325 1.9336 16774
1 1364 1.9704 4891
1 1416 1.9837 5047
1 4326 2.0068 13777
1 4306 2.0339 13717
1 5225 2.0371 16474
1 44 2.0427 931
1 1882 2.0517 6445
1 1642 2.0577 5725
1 281 2.0591 1642
1 4760 2.0846 15079
1 2958 2.0926 9673
1 3367 2.1052 10900
1 1535 2.1436 5404
1 3286 2.1639 10657
2 4306 1.6345 13717
2 3470 1.6435 11209
2 281 1.6678 1642
2 43 1.8014 928
2 44 1.8425 931
2 1288 1.8631 4663
2 3286 1.8886 10657
2 2303 1.8942 7708
2 4326 1.9194 13777
2 4358 1.9297 13873
2 1811 1.9461 6232
2 3534 1.9671 11401
2 4258 1.9951 13573
2 3078 2.0059 10033
2 2381 2.0229 7942
2 2981 2.0237 9742
Only 26 residues are there in solute and 1193 atoms, so why MOL column
(second) has values like 4760, 2981. To what these numbers are refering?
Asmita
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Received on Sat Sep 15 2012 - 10:30:04 PDT
