[gmx-users] Reg trr file
nagramya at gmail.com
Tue May 22 07:17:04 CEST 2012
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 <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
>> 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 | (540) 231-9080
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