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

Justin Lemkul jalemkul at vt.edu
Thu Feb 21 19:10:49 CET 2013

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


More information about the gromacs.org_gmx-users mailing list