<html><body><div style="color:#000; background-color:#fff; font-family:garamond, new york, times, serif;font-size:14pt"><div><span>Sorry ...I forget to announce that my potential energy is positive, is it logical?<br></span></div><div><br></div> <div style="font-family: garamond, new york, times, serif; font-size: 14pt;"> <div style="font-family: times new roman, new york, times, serif; font-size: 12pt;"> <font face="Arial" size="2"> <hr size="1"> <b><span style="font-weight:bold;">From:</span></b> Zahra M <s_zahra_mousavi@yahoo.com><br> <b><span style="font-weight: bold;">To:</span></b> "gmx-users@gromacs.org" <gmx-users@gromacs.org> <br> <b><span style="font-weight: bold;">Sent:</span></b> Thursday, December 29, 2011 12:52 PM<br> <b><span style="font-weight: bold;">Subject:</span></b> positive potential energy<br> </font> <br>
<div id="yiv506094616"><div><div style="color:#000;background-color:#fff;font-family:garamond, new york, times, serif;font-size:14pt;"><div>Hi dear all</div><div>I'm simulating a system containing CNT, when I put CNT in a unit cell and want to run energy minimization in a vacuum, I encounter with such an error: "The optimal PME mesh load for parallel simulations is below 0.5 and
for highly parallel simulations between 0.25 and 0.33, for higher
performance, increase the cut-off and the PME grid spacing", after running grompp. I've tried a lot of numbers for cut-off radius ,but I didn't get any result, at last I changed the coulomb type from PME to Cut-off, and it worked, I want to know if my results will be reasonable in this case or not, and how to solve that error.</div><div>thank you in advanced</div><div>Bests</div><div><br></div><div>-Zahra<br></div></div></div></div><br><br> </div> </div> </div></body></html>