[gmx-users] Re: Extending a run and changing nstxout

Justin Lemkul jalemkul at vt.edu
Fri Jul 27 17:35:07 CEST 2012

On 7/27/12 11:31 AM, Andrew DeYoung wrote:
> Hi,
> Thanks, Justin!  Is it possible to set the start time as t = 10 ns instead
> of t = 0?  When I pass the checkpoint to grompp with -t, the simulation
> starts at t =0 by default.  Is there a way to change this, such that I will
> be able to easily concatinate the two trajectories using trjcat (i.e.,
> concatinate t=0 ns to t=10 ns and t=10 ns to t=20 ns) if needed?

The starting time is set with the tinit keyword in the .mdp file.  Otherwise, 
trjcat -settime overrides the time values set in the trajectory.



Justin A. Lemkul, Ph.D.
Research Scientist
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080


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