[gmx-users] wrong trajectory resolution gromacs-2018

[Dallas Warren]

Can you post somewhere the contents of the mdout.mdp file? Then we can see
the step since, frequency etc that was actually used.

On Fri, 24 May 2019, 9:25 am Leigh M, <leigh.j.manley at gmail.com> wrote:

> I have an mdp file that specifies I want to save coordinates every 10 ps.
>
> However I'm getting this output that says I have an 8 ps trajectory:
>
>
>
> command 1:
>
> gmx check -f 4000t4048.xtc
>
>
>
> output 1:
>
>
>
> ^MReading frame       1 time 40000008.000   ^MReading frame       2 time
> 40000020.000
>
> Timesteps at t=4e+07 don't match (8, 12)
>
> ^MReading frame       3 time 40000032.000   ^MReading frame       4 time
> 40000040.000
>
> Timesteps at t=4e+07 don't match (12, 8)
>
> ^MReading frame       5 time 40000048.000   ^MReading frame       6 time
> 40000060.000
>
>
>
>
>
> command 2:
>
> gmx trjcat -f 4000t4048.xtc 40482t84582.xtc -o 40t84582_10p_concat.xtc
>
>
>
> output 2:
>
> ^MReading frame       0 time 40000000.000   ^MReading frame       1 time
> 40000008.000   ^MReading frame       0 time 40482000.000   ^MReading
> frame       1 time 40482008.000
>
>
>
> Summary of files and start times used:
>
>
>
>           File                Start time       Time step
>
> ---------------------------------------------------------
>
>             4000t4048.xtc   40000000.000 ps        8.000 ps
>
>           40482t84582.xtc   40482000.000 ps        8.000 ps
>
>
>
> ^MReading frame       0 time 40000000.000
>
> Continue writing frames from 4000t4048.xtc t=4e+07 ps, frame=0
> --
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