Thank you Justin. But if i want to extend my simulation, i need trr file... right?then how should i proceed?
On Mon, May 21, 2012 at 11:18 PM, Justin A. Lemkul <[email protected]> wrote: > > > On 5/21/12 7:47 AM, Ramya LN wrote: > >> Hello all, >> I am doing protein-ligand dynamics using GROMACS. i could get all the >> final >> files after simulation like gro,edr, log files. But i couldnt get the trr >> file.Can anyone of you please tell me wht should i do to get this or tell >> me at >> what step i have done this mistake. >> >> > A .trr file will not be produced if nstxout, nstvout, and nstfout are all > set to zero in the .mdp file. You can create a .trr file from an .xtc > file, but its precision will only be as good as the .xtc and it will not > contain velocities or forces, so there's not really any point to doing that > ;) > > -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<http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin> > > ==============================**========== > -- > gmx-users mailing list [email protected] > http://lists.gromacs.org/**mailman/listinfo/gmx-users<http://lists.gromacs.org/mailman/listinfo/gmx-users> > Please search the archive at http://www.gromacs.org/** > Support/Mailing_Lists/Search<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 [email protected]. > Can't post? Read > http://www.gromacs.org/**Support/Mailing_Lists<http://www.gromacs.org/Support/Mailing_Lists> > -- *Ramya.LN*
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