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

[shavit]

I think your'e right.  I'm currently trying to make it work, but am not
really succeeding.  I'm declaring t_inputrec *ir, and then trying to
reference ir->delta_t.  Even in compile-time, I get a warning that delta_t
is being used without being initialized, which makes sense.  Is there any
function that is called in the standard gromacs template that initializes
and sets delta_t to the timestep size?

My apologies if this is a beginner's question, and thank you so much for
your help,

Amit


On Thu, Feb 21, 2013 at 1:11 PM, Justin Lemkul [via GROMACS] <
ml-node+s5086n5005770h71 at n6.nabble.com> wrote:

>
>
> 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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