Re: PBC only along the z axis.

From: Subbarao Kanchi (ksubbu85_at_gmail.com)
Date: Fri Jan 03 2014 - 00:18:53 CST

Hi Sridhar,
                It is required to specify three basis vector for PME
calculations.you can put some vacuum in the directions of non periodic by
providing extra box size than that of actual.

Cheers,
Subbarao Kanchi.

On Fri, Jan 3, 2014 at 9:16 AM, Sridhar Kumar Kannam <srisriphy_at_gmail.com>wrote:

> Hi All,
>
> This is a trivial question but I am unable to solve.
> I have a fluid confined inside a nanotube. I want to apply the PBC only
> along the Z-axiz to simulate an infinitely long tube. I don't want to apply
> PBC along the X and Y directions. How do I do this using the cell basis
> vectors ...
>
> The following lines are giving the error message -
> FATAL ERROR: Used cellBasisVector3 without cellBasisVector1!
> FATAL ERROR: Used cellBasisVector3 without cellBasisVector2!
>
>
>
> cellBasisVector1 0.0 0.0 0.0
> cellBasisVector2 0.0 0.0 0.0
> cellBasisVector3 0.0 0.0 100.0
> cellOrigin 0.0 0.0 0.0
>
>
> Thanks.
>
>
>
> --
> Cheers !!!
> Sridhar Kumar Kannam :)
>
>
>
>

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