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+s5086n5005770...@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 > > ======================================== > -- > gmx-users mailing list [hidden > email]<http://user/SendEmail.jtp?type=node&node=5005770&i=0> > http://lists.gromacs.org/mailman/listinfo/gmx-users > * Please search the archive at > http://www.gromacs.org/Support/Mailing_Lists/Search before posting! > * Please don't post (un)subscribe requests to the list. Use the > www interface or send it to [hidden > email]<http://user/SendEmail.jtp?type=node&node=5005770&i=1>. > > * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists > > > ------------------------------ > If you reply to this email, your message will be added to the discussion > below: > > http://gromacs.5086.n6.nabble.com/Extracting-the-timestep-value-from-topology-and-or-trajectory-files-tp5005760p5005770.html > To unsubscribe from Extracting the timestep value from topology and/or > trajectory files, click > here<http://gromacs.5086.n6.nabble.com/template/NamlServlet.jtp?macro=unsubscribe_by_code&node=5005760&code=c2hhdml0QHNlYXMudXBlbm4uZWR1fDUwMDU3NjB8LTE1Mjg1MDQ5MTk=> > . > NAML<http://gromacs.5086.n6.nabble.com/template/NamlServlet.jtp?macro=macro_viewer&id=instant_html%21nabble%3Aemail.naml&base=nabble.naml.namespaces.BasicNamespace-nabble.view.web.template.NabbleNamespace-nabble.view.web.template.NodeNamespace&breadcrumbs=notify_subscribers%21nabble%3Aemail.naml-instant_emails%21nabble%3Aemail.naml-send_instant_email%21nabble%3Aemail.naml> > -- View this message in context: http://gromacs.5086.n6.nabble.com/Extracting-the-timestep-value-from-topology-and-or-trajectory-files-tp5005760p5005772.html Sent from the GROMACS Users Forum mailing list archive at Nabble.com. -- gmx-users mailing list gmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/Search before posting! * Please don't post (un)subscribe requests to the list. Use the www interface or send it to gmx-users-requ...@gromacs.org. * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
