Please reply and provide some guidance. We have got stuck here.
On Sun, Aug 24, 2014 at 10:56 AM, pratibha kapoor kapoorpratib...@gmail.com
wrote:
One of my friends have posted the same query earlier but hasn't got any
reply. Now, I am also having the same doubt and so posting the question on
behalf of both of us:
We would like to calculate both distance and angle water orientational
order. We have made an index file containing all oxygen atoms of water and
used trjorder as:
g_hydorder -f *.xtc -s *.tpr -n *.ndx -o file1_1 file2_1 -or file1_2
file2_2
How to interpret the results of the output files? Both output files
file1_2 and file2_2 contain the same content. Won't one should contain
distance and other angle orientational order parameter values?
Also We expect parameter values to be less than or equal to 1. But the
values in the file looks something like the following (all greater than 1):
#Legend #TBlock #Xbin Ybin Z t 0 0 0 6.5 0 1 6.5 0 2 4.5 0 3
3.5 0 4 6.5 0 5 4.5 0 6 5.5 1 0 6.5 1 1 4.5 1 2 5.5 1 3 3.5 1 4
5.5 1 5 4.5 1 6 5.5 2 0 4.5 .
.
Please help us in interpreting this file.
Looking forward to reply this time
Any help is highly appreciated.
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