[gmx-users] Reg trr file

[Justin A. Lemkul]

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

-- 
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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

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