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
--
========================================
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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