On Mon, Jun 11, 2018, 岡部 勇二 wrote:
>
> TrajError: start frame (51021) > total frames (5000)
>
> Here is my batch file for cpptraj to make the long trajectory;
>
> parm solution.prmtop
> trajin heat.nc
> trajin equil.nc
> trajin prod-1.nc
...
> trajin prod-30.nc
> trajout complex.nc
> strip :Na+
> strip :WAT
> run
Cpptraj tells you how many frames are in the output trajectory, so it
would be worth look at that number. Or just run this:
cpptraj -p solution.prmtop -y complex.nc -tl
Which will tell you the number of frames. That will at least eliminate
one possible source of the problem.
(Also, one would generally not include heating and equilibration steps
in the trajectory you send to MM-PBSA.)
...hope this helps....dac
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Received on Mon Jun 11 2018 - 05:30:03 PDT
