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

Perfect! Everything worked, thanks to all that helped -- I really appreciate it. Amit On Thu, Feb 21, 2013 at 2:00 PM, Erik Marklund [via GROMACS] < ml-node+s5086n5005774...@n6.nabble.com> wrote: > Hi, > > For an analysis tool you would use the functions in tpxio.h for > reading tpr files. The

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

Hi, 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 inputrec yourself. Erik 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 not really s

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

Check gmx_energy.c. It contains this line: read_tpx(topnm, &ir, box, &natoms, NULL,NULL, NULL, &mtop); where ir is t_inputrec. Reid On Thu, Feb 21, 2013 at 1:48 PM, shavit wrote: > I think your'e right. I'm currently trying to make it work, but am not > really succeeding. I'm declaring t_in

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

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