[gmx-users] Reg trr file
Justin A. Lemkul
jalemkul at vt.edu
Tue May 22 07:45:12 CEST 2012
On 5/22/12 7:17 AM, Ramya LN wrote:
> Thank you Justin. But if i want to extend my simulation, i need trr file...
> right?then how should i proceed?
You do not need a .trr file to extend a simulation unless you are using an
ancient version of Gromacs. See the following:
> On Mon, May 21, 2012 at 11:18 PM, Justin A. Lemkul <jalemkul at vt.edu
> <mailto:jalemkul at vt.edu>> 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 A. Lemkul, Ph.D.
> Research Scientist
> Department of Biochemistry
> Virginia Tech
> Blacksburg, VA
> jalemkul[at]vt.edu <http://vt.edu> | (540) 231-9080
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Justin A. Lemkul, Ph.D.
Department of Biochemistry
jalemkul[at]vt.edu | (540) 231-9080
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