[gmx-users] trjcat and trjconv

[Chih-Ying Lin]

Hi
file1.xtc and file2.xtc are two consecutive MD trajectory files of the same
simulation system.

file1.xtc = 238 frames   (t=   0.00000   to t=   476.00000)

file2.xtc = 366 frames   (t=   0.00000   to t=   732.00000)



trjcat -f file1.xtc file2.xtc -cat -o file3.xtc

file3.xtc = 604 frames  =238+366

I did not get file3.xtc (t=   0.00000   to t=   1208.00000=476+732)

Instead, file3.xtc (t=   0.00000   to t=   476.00000  and then t=
0.00000   to t=   732.00000)





trjconv -s file1.tpr -f file3.xtc -o file4.xtc -dt 100

file4.xtc = file3 (t=0)

              + file3 (t=100)

              + file3 (t=200)

              + file3 (t=300)

              +file3  (t=400)

              +file3 (t=0)

              +file3  (t=100)

              + file3 (t=200)

              + file3 (t=300)

              + file3 (t=400)

              +file3 (t=500)

              +file3(t=600)

              +file3(t=700)


How can I get a combined file3 (t=   0.00000   to t=   1208.00000) ?

THEN,

file4.xtc = file3 (t=0)

              + file3 (t=100)

              + file3 (t=200)

              + file3 (t=300)

              +file3 (t=400)

              +file3 (t=500)

              +file3  (t=600)

              + file3 (t=700)

              + file3 (t=800)

              + file3 (t=900)

              +file3  (t=1000)

              +file3(t=1100)

              +file3(t=1200)


Thank you

Lin

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