Hi,
As stated in the manual, this file contains info on the closest solvent
molecules. So the molecule and atom numbers refer to solvent.
-Dan
On Saturday, September 15, 2012, Asmita Gupta wrote:
> 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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--
-------------------------
Daniel R. Roe, PhD
Department of Medicinal Chemistry
University of Utah
30 South 2000 East, Room 201
Salt Lake City, UT 84112-5820
http://home.chpc.utah.edu/~cheatham/
(801) 587-9652
(801) 585-9119 (Fax)
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Received on Sat Sep 15 2012 - 15:00:03 PDT
