Sorry ...I forget to announce that my potential energy is positive, is it
logical?
________________________________
From: Zahra M <[email protected]>
To: "[email protected]" <[email protected]>
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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