[gmx-users] Box vector shifts number in x and y/z dimension

Berk Hess gmx3 at hotmail.com
Fri Nov 28 16:20:57 CET 2008


The b and c box vectors can be such that they both have as x component
half the vector a x-length. Thus together they can cause a shift of 1 full
x length and thus you might need 2 shifts along x.


> Date: Fri, 28 Nov 2008 09:41:31 +0800
> From: xuji at home.ipe.ac.cn
> To: gmx-users at gromacs.org
> Subject: [gmx-users] Box vector shifts number in x and y/z dimension
> Hi all:
> In gromacs all atoms are in the rectangular or triclinic unit-cell,
> and in the codes using shifts with periodic boundary condition.
> But why are there only single box vector shifts required in y and z dimensions 
> but 2 in x dimension ?
> Thanks for any help in advance!
>         xuji
>         xuji at home.ipe.ac.cn
>           2008-11-28

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