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On 19/03/2012 9:26 PM, priya thiyagarajan wrote:
<blockquote
cite="mid:CAEuVTxAiRNq6nDxPPKgG_S34ufzYZVg2Z2-BkoAucNQOK4FtMQ@mail.gmail.com"
type="cite">hello sir,,<br>
<br>
initially i did my simulation for 10ns.. after getting result i
analysed it and thought of extending the simulation for another
10ns..<br>
<br>
i used following commands.. <br>
<br>
<span
style="font-size:11.0pt;line-height:115%;font-family:"Calibri","sans-serif"">tpbconv
<b style="">-s md.tpr -o newmd.tpr
-extend 10000.00</b></span><br>
<br>
<p class="MsoNormal"><b style="">mdrun -s newmd.tpr
-o md3_2.trr -c md_2.gro -e md_2.edr -g md_2.log -cpi
state1.cpt
-noappend</b></p>
<br>
<br>
is it correct.. <br>
<br>
we ll use tpbconv to extend the simulation which terminated in the
middle..<br>
<br>
is it correct to use the same command for completed run...<br>
</blockquote>
<br>
<a
href="http://www.gromacs.org/Documentation/How-tos/Extending_Simulations">http://www.gromacs.org/Documentation/How-tos/Extending_Simulations</a>
suggests you are correct.<br>
<br>
Mark<br>
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