[gmx-users] wrong trajectory resolution gromacs-2018

[Leigh M]

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