[gmx-users] Reg trr file

[Justin A. Lemkul]

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:

http://www.gromacs.org/Documentation/How-tos/Extending_Simulations#Version_4

-Justin

> 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
>
>     --
>     ==============================__==========
>
>     Justin A. Lemkul, Ph.D.
>     Research Scientist
>     Department of Biochemistry
>     Virginia Tech
>     Blacksburg, VA
>     jalemkul[at]vt.edu <http://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*

-- 
========================================

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

========================================