Thank you Justin. But if i want to extend my simulation, i need trr file... right?then how should i proceed?<br><br><div class="gmail_quote">On Mon, May 21, 2012 at 11:18 PM, Justin A. Lemkul <span dir="ltr"><<a href="mailto:jalemkul@vt.edu" target="_blank">jalemkul@vt.edu</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div class="HOEnZb"><div class="h5"><br>
<br>
On 5/21/12 7:47 AM, Ramya LN wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
Hello all,<br>
I am doing protein-ligand dynamics using GROMACS. i could get all the final<br>
files after simulation like gro,edr, log files. But i couldnt get the trr<br>
file.Can anyone of you please tell me wht should i do to get this or tell me at<br>
what step i have done this mistake.<br>
<br>
</blockquote>
<br></div></div>
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 ;)<br>
<br>
-Justin<span class="HOEnZb"><font color="#888888"><br>
<br>
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<br>
Justin A. Lemkul, Ph.D.<br>
Research Scientist<br>
Department of Biochemistry<br>
Virginia Tech<br>
Blacksburg, VA<br>
jalemkul[at]<a href="http://vt.edu" target="_blank">vt.edu</a> | (540) 231-9080<br>
<a href="http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin" target="_blank">http://www.bevanlab.biochem.<u></u>vt.edu/Pages/Personal/justin</a><br>
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</font></span></blockquote></div><br><br clear="all"><br>-- <br><font color="#6633ff" face="'comic sans ms', sans-serif"><b>Ramya.LN</b></font><br>