[AMBER] hbond cpptraj

From: Lara rajam <lara.4884.gmail.com>
Date: Tue, 21 Jul 2015 11:26:31 -0400

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


writedata solutehb.dat MyHB[solutehb]

writedata solventhb.dat MyHB[solventhb]

lifetime MyHB[solutehb] out solute.lifetime.dat

lifetime MyHB[solventhb] out solvent.lifetime.dat


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
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Received on Tue Jul 21 2015 - 08:30:02 PDT
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