On 29/12/2011 8:24 PM, Zahra M wrote:
Sorry ...I forget to announce that my potential energy is positive, is
it logical?
No.
------------------------------------------------------------------------
*From:* Zahra M <s_zahra_mous...@yahoo.com>
*To:* "gmx-users@gromacs.org" <gmx-users@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.
It's not an error, but an advisory about your performance, and doesn't
matter for EM in vacuo which will only run for a few seconds. Using a
plain cut-off is unreasonable by definition, but doesn't matter for EM
in vacuo. Otherwise, you should note that the suggestion is to "increase
the cut-off *and* the PME grid spacing," not just one of them.
Mark
thank you in advanced
Bests
-Zahra
--
gmx-users mailing list gmx-users@gromacs.org
http://lists.gromacs.org/mailman/listinfo/gmx-users
Please search the archive at
http://www.gromacs.org/Support/Mailing_Lists/Search before posting!
Please don't post (un)subscribe requests to the list. Use the
www interface or send it to gmx-users-requ...@gromacs.org.
Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
