I'm not certain, but it seems like you want in this case is to average
all of the lifetime curves. You can do this with your favorite
scripting tool; just sum up over the columns and divide by the number
of data columns (831969). E.g. (untested):
awk '{
sum = 0;
for (col=2; col <= NF; col++)
sum += $col;
sum /= 831969;
print $1 "\t" sum;
}' crv.hbond_lifetime.out
Hope this helps,
-Dan
PS - Unfortunately cpptraj doesn't yet have good water-water hbond
tracking. It's on the to-do list...
On Mon, Nov 21, 2016 at 2:20 PM, MOHD HOMAIDUR RAHMAN
<rahmanhpu.gmail.com> wrote:
> Dear Amber User's
>
> I am trying to calculate hbond life time in AmberTools 16.0
>
> hbond WAT_WAT out hbond.dat acceptormask :SPC donormask :SPC.O angle 135.0
> dist 3.5 \
> nointramol avgout wat_avg.dat series
> run
> writedata series-hbond.dat *[solutehb]
> lifetime *[solutehb] out hbond_lifetime.out cut 0.1
>
> So after running lifetime command it generates very large no of dataset
> (may be equal to total no of bond pairs, I didn't counted).
>
> In my case the lifetime out file give total 831969 curve. while I want
> only lifetime between two pairs without any resid dataset information in
> single average curve.
>
> So how to proceed with that.
>
> Thanks & regards
> Rahman
> '''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''
> *M*d* H*omaidur* R**ahman *( Research Scholar )
> Lab No. 510, Computational Biophysics Lab.
> Department of Biotechnology
> Indian Institute of Technology-Madras
> Chennai-600 036, India
> *Mobile No = +91- 7845991785*
> '''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''
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--
-------------------------
Daniel R. Roe
Laboratory of Computational Biology
National Institutes of Health, NHLBI
5635 Fishers Ln, Rm T900
Rockville MD, 20852
https://www.lobos.nih.gov/lcb
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Received on Tue Nov 22 2016 - 07:00:04 PST
