Re: cubic periodic boundary box: what happen if I use a rectangular box?

From: JC Gumbart (gumbart_at_ks.uiuc.edu)
Date: Mon Apr 16 2007 - 15:48:09 CDT

Yes, it's very common. I don't think there is any reason to expect
that the specific ratio of dimensions (whether it is 1:1:1 or
something else) will affect physical properties such as
concentration. Maybe you could elaborate on your concern?

On Apr 16, 2007, at 2:43 PM, Margaret S. Cheung wrote:

> Hello,
>
> Somehow I thought that it is acceptable to use cubic periodic
> boundary box, but a rectangular periodic boundary box isn't, in
> order to compare concentrations with experimental bulk values. Is
> it a common practice to use a rectangular periodic boundary box for
> all-atom simulations?
>
> Thank you.
> Sincerely,
>
> --
> Margaret S. Cheung
> Assistant Professor
> Department of Physics
> 629C Science and Research 1
> University of Houston
> Houston, TX 77204-5005
> email: mscheung_at_uh.edu
> (O)713-743-8358 (F)713-743-3589
> http://thoth.phys.uh.edu/~mscheung/

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