[gmx-users] Re: Extracting the timestep value from topology and/or trajectory files
erikm at xray.bmc.uu.se
Thu Feb 21 20:00:12 CET 2013
For an analysis tool you would use the functions in tpxio.h for
reading tpr files. Then you don't need to bother about filling out the
On Feb 21, 2013, at 7:48 PM, shavit wrote:
> I think your'e right. I'm currently trying to make it work, but am
> 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
> is being used without being initialized, which makes sense. Is
> there any
> function that is called in the standard gromacs template that
> and sets delta_t to the timestep size?
> My apologies if this is a beginner's question, and thank you so much
> your help,
> 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:
>>> For several months now, I've been writing my own analysis tools
>>> GROMACS template.c file. There is one thing I haven't been able to
>>> out, and that is how to get the timestep size.
>>> I'm confident this parameter is located in either the traj.trr
>>> file or
>>> topol.tpr that I feed into all of my analysis codes, I just can't
>>> 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
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