[gmx-users] md rerun

[Marc Bruning]

On Thursday 03 February 2005 15:55, Marc Bruning wrote:
> 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?

sorry, my fault! i have mixed up different mdp files.

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