[gmx-users] md rerun
bruning at mpghdb.desy.de
Thu Feb 3 15:55:38 CET 2005
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?
> >gmx-users mailing list
> >gmx-users at gromacs.org
> >Please don't post (un)subscribe requests to the list. Use the
> >www interface or send it to gmx-users-request at gromacs.org.
More information about the gromacs.org_gmx-users