[gmx-users] md rerun

David van der Spoel spoel at xray.bmc.uu.se
Wed Feb 2 18:53:28 CET 2005

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.

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David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596,  	75124 Uppsala, Sweden
phone:	46 18 471 4205		fax: 46 18 511 755
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://xray.bmc.uu.se/~spoel

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