[gmx-users] Re: positive potential energy

[Zahra M]

Sorry ...I forget to announce that my potential energy is positive, is it logical?



________________________________
 From: Zahra M <s_zahra_mousavi at yahoo.com>
To: "gmx-users at gromacs.org" <gmx-users at gromacs.org> 
Sent: Thursday, December 29, 2011 12:52 PM
Subject: positive potential energy
 

Hi dear all
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.
thank you in advanced
Bests

-Zahra
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