From: Aron Broom (broomsday_at_gmail.com)
Date: Fri Apr 01 2016 - 12:16:52 CDT
I believe the callBasisVector is based on the total length along that axis,
so you still just want to calculate Zmax - Zmin, it doesn't matter if they
are both negative.
On Fri, Apr 1, 2016 at 1:14 PM, faride badalkhani <farideh.khamseh_at_gmail.com
> wrote:
>
> dear all,
>
> I want to assign cellbasisvectors in the configuration file, but the
> maximum coordinate in z direction is -2.355. Therefore, How can I determine
> PMEGridSize z so that it
> can be factorized by 2, 3, or 5?
>
> Any help will be appreciated.
>
> Regards,
> Farideh
>
>
-- Aron Broom M.Sc PhD Student Department of Chemistry University of Waterloo
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