lina.lastname at gmail.com
Mon Jan 30 11:25:53 CET 2012
On Mon, Jan 30, 2012 at 5:43 PM, Steven Neumann <s.neumann08 at gmail.com> wrote:
> Dear Gmx Users,
> I run the simulation of protein with 10 ligands (200 ns). In total I should
> have total of 4000 frames as I set up:
> nsteps = 100000000
> dt = 0.002
> nstxout = 25000
> I used trjconv -f md.trr -o mdnojump.xtc -pbc nojump
now you will only have 51 frames. more info. check trjconv -h
> The trajectory which I read in VMD has 3008 frames and my ligands completely
> disappear after 8 frame (They are not in PBC windows which I checked in
> Graphics -> Graphical Representation -> Periodic)
> Can you please advise? I think I have to many frames in my trajectory, how
> can I reduce it in trjconv?
> Thank you,
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