[gmx-users] Extracting the timestep value from topology and/or trajectory files

[Justin Lemkul]

On 2/21/13 9:47 AM, shavit wrote:
> Hello,
>
> For several months now, I've been writing my own analysis tools using the
> GROMACS template.c file.  There is one thing I haven't been able to figure
> out, and that is how to get the timestep size.
>
> I'm confident this parameter is located in either the traj.trr file or the
> topol.tpr that I feed into all of my analysis codes, I just can't figure out
> how to access it.
>

If memory serves, the t_inputrec structure holds it in ir->delta_t.

-Justin

-- 
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Justin A. Lemkul, Ph.D.
Research Scientist
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin

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