[gmx-users] md rerun

[Marc Bruning]

On Wednesday 02 February 2005 18:53, David van der Spoel wrote:
> On Wed, 2 Feb 2005, Marc Bruning wrote:
> >dear list,
> >
> >i am trying to rerun a simulation using a *trr-file containing 690 frames.
> >when i feed this and the corresponding *tpr to tpbconv it reads the 690
> >frames alright:
> >
> >"Read frame    690: step      0 time    0.000"
> >
> >but as you can see it shows neather step nor time and eventually tells me:
> >
> >"Writing statusfile with starting time 0 and 2000000 steps..."
> >
> >but of course it should take time 690. using the time flag of tpbconv
> > together with other frames results in the same output.
> >
> >why does that happen?
>
> because there are no velocities in your trr file.

you are right. nevertheless i have set "nstvout = 500" in my *.mdp file. but 
velocities are not written to *.trr. any idea why?

marc

>
> >regards,
> >marc
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-- 
marc bruning 
mpg-asmb