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</div>Thank you Justin for reply...<br><br><div class="gmail_quote"><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
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More or less. The special case with what you're doing in the tutorial is that you have no initiating velocities in each window; you only have coordinates. That's why it makes sense to do a bit of equilibration in each window first, generating velocities and re-equilibrating the system.<span class="HOEnZb"><font color="#888888"><br>
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-Justin</font></span><div class="im HOEnZb"><br>
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<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
In npt_umbrella.mdp we have<br><pre>gen_vel = yes </pre></blockquote></div></blockquote><div>The command line in tutorial is <br><font face="Arial"><font size="3"><pre>grompp -f npt_umbrella.mdp -c conf0.gro -p topol.top -n index.ndx -o npt0.tpr
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grompp -f npt_umbrella.mdp -c conf450.gro -p topol.top -n index.ndx -o npt22.tpr
</pre></font></font><br>So if I modify the process as follow, Then is the need of equilibration (Can we skip equilibration and run production md)<br><br> use -t flag with cpt ( to give velocity of the previous run ) file continuation = yes <br>
gen_vel = no .<br><br>Is these alternative process is right or totally wrong..???<br><br>Please give me a valuable suggestion.<br><br>Thank you in advance.<br><br>With Best Wishes,<br>Rama David.<br><br> <br><br></div></div>