[gmx-users] NVT ensemble

[leafyoung81-group at yahoo.com]

--- Sukit Leekumjorn <leekumjo at vt.edu> wrote:

> Dear gmx-users
> 
> I am trying to used the g_traj command to print out
> coordinate of 
> certain atom. Basically, I do not want to print out
> the coordinate at 
> every timestep. Can anyone explain how -dt works or
> is there a better 
> way to skip timestep?  This is what I did:
> 
>  g_traj_d -f 4md11combine.trr -s 4md11.tpr -n
> 4PE.ndx -ox 4corrdPE.xvg 
> -b 0 -e 500 -dt 10
> 
> The print out shows coordinates at time 0, 10, 20,
> 40, 70, 80, 130, 140, 
> 150, 160, 260, 270, 280, 290, 300, 310, 320. If I
> did not specify -dt, 
> the print out shows coordinates at time from 0, 2,
> 4, 6, 8, 10,......500.
It is not clear about your objective. I did see -dt
skips every 10 ps  (you may change to another time
unit by -tu). Is this not what you want?

> 
> Any help would be greatly appreciated.
> Sukit
> 
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