<br>shall we mention in this way?<br>steps:<br>
1- tpbconv -f old.trr -e old.edr -s old.tpr -o new.tpr<br>
2- mdrun -v -deffnm new.tpr<br><br>Thanks in advance.<br><br><br>On Mon, 12 May 2008 15:10:32 +0530<br>
"Anamika Awasthi" <<a href="mailto:aawasthi28@gmail.com">aawasthi28@gmail.com</a>> wrote:<br>
> Dear Friends,<br>
> If my simulation crashed because of power failure, then as I know<br>
> there are two option to restart the Job.<br>
> One is GROMPP and another is 'tpbconv', in 'grompp' we have to do<br>
> some changes in md.mdp, but 'tpbconv' takes everything automatically,<br>
> tpbconv needs only .trr and .edr and it takes previous simulation's frame as<br>
> initial frame for restart and generate new .tpr file.<br>
> This .tpr we should use for md rerun.<br>
your concept is correct but you should just run the new tpr file, not rerun it<br>
with mdrun.<br>
steps:<br>
1- tpbconv -f old.trr -e old.edr -s old.tpr -o new.tpr<br>
2- mdrun -s new.tpr<br>
> I just want to ask, whether my this concept is correct or not. If I<br>
> am not correct please help me to correct this.<br>
><br>
> Thanks in advance<br>
> Anamika<br>
<br>
------------------------------<div id="1ern" class="ArwC7c ckChnd">-----------------------<br>
XAvier Periole - PhD<br>
<br>
NMR & Molecular Dynamics Group<br>
University of Groningen<br>
The Netherlands<br>
<a href="http://md.chem.rug.nl/%7Eperiole" target="_blank">http://md.chem.rug.nl/~periole</a><br>
-----------------------------------------------------<br>
</div>