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