[gmx-users] Reg trr file

[Ramya LN]

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
>> 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>
>
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-- 
*Ramya.LN*
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