Can you post your entire cpptraj output? Also, what version of cpptraj are
you using?
-Dan
On Tue, Jul 21, 2015 at 9:26 AM, Lara rajam <lara.4884.gmail.com> wrote:
> Dear amber I am trying to find out the
> hydrogen bond interactions between solute and the solvent
>
> I used the following in cpptraj as suggested,
>
> trajin ../../reimaged_withwater.mdcrd
>
>
> hbond MyHB :1-6 out xnhb.dat avgout xavghb.dat nointramol series
> solventacceptor :WAT.O solventdonor :WAT solvout solvent_avg.dat bridgeout
> bridge.dat
>
> run
>
> writedata solutehb.dat MyHB[solutehb]
>
> writedata solventhb.dat MyHB[solventhb]
>
> lifetime MyHB[solutehb] out solute.lifetime.dat
>
> lifetime MyHB[solventhb] out solvent.lifetime.dat
>
> runanalysis
>
>
>
> I got the following error
>
>
> Error: No data sets selected.
>
> Error: lifetime: Could not add data sets.
>
> Error: Could not setup analysis [lifetime]
>
> 1 errors encountered reading input.
>
>
>
> could anyone one let me know what is the mistake i am doing
>
>
> let me know the details of the out put or where else I can find it thank
> you
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>
--
-------------------------
Daniel R. Roe, PhD
Department of Medicinal Chemistry
University of Utah
30 South 2000 East, Room 307
Salt Lake City, UT 84112-5820
http://home.chpc.utah.edu/~cheatham/
(801) 587-9652
(801) 585-6208 (Fax)
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Received on Tue Jul 21 2015 - 14:00:02 PDT
