Hi, Mark
Thank you for your reply.
I know -skip -sep is more robust.
Since the definition talked about nr-th frame but not nr-th ps.
-skip int 1 Only write every nr-th frame
-[no]sep bool no Write each frame to a separate .gro, .g96
or .pdb file
The problem is that -skip 1000 -sep didn't consist of several time
frames in the same file but just write nr-th frame.
That's why I use -split 1000 -timestep 1 according these definitions
found in manual.
-split time 0 Start writing new file when t MOD split =
first time (ps)
-timestep time 0 Change time step between input frames (ps)
With -dt it is possible to reduce the number of frames in the output.
This option relies on the accuracy of the times in your input
trajectory, so if these are inaccurate use the -timestep option to
modify the time (this can be done simultaneously).
Would you please teach how to use -skip -sep to get the same kind of
file which include all of 1000ps time frames together in a 1ns gro file?
I'll appreciate to any helps.
Sincerely yours,
Hsin-Lin
>/ Hi,
/>/
/>/ My time unit is 1ps and today I have 300ns data generated by parallel
simulation.
/>/ I use trjconv -split 1000 on my trajectory but get the truncated end at t=
5000.00000
/>/ Theoretically it should stop at t= 1000.000
/>/ I found that I don't have t= 1000.00000 frame but have t= 1000.00006,
2000.00012, 3000.00024, and t= 4000.00024.
/>/
/>/ I know I can add -timestep 1 to solve this problem and let file can be
truncated at t= 1000.00006.
/>/
/>/ How does this kind of inaccurate time frames happen?
/>/ Is this trajectory a wrong result?
/>/
/I just wrote a FAQ+wiki page for this, since it gets asked a bit.
Seehttp://www.gromacs.org/Documentation/Floating_Point_Arithmetic
trjconv -skip -sep is a more robust approach here
Mark
--
gmx-users mailing list gmx-users@gromacs.org
http://lists.gromacs.org/mailman/listinfo/gmx-users
Please search the archive at
http://www.gromacs.org/Support/Mailing_Lists/Search before posting!
Please don't post (un)subscribe requests to the list. Use the
www interface or send it to gmx-users-requ...@gromacs.org.
Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
