From: David Hardy (dhardy_at_ks.uiuc.edu)
Date: Fri Jan 03 2014 - 17:18:47 CST
Dear Sridhar,
Just set
cellBasisVector1 0 0 100
and don't define the others, as they simply default to zero.
Then you have periodicity along the one vector that you want.
Best regards,
Dave
On Jan 3, 2014, at 12:18 AM, Subbarao Kanchi <ksubbu85_at_gmail.com> wrote:
> 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 :)
>
>
>
>
-- David J. Hardy, Ph.D. Theoretical and Computational Biophysics Beckman Institute, University of Illinois dhardy_at_ks.uiuc.edu http://www.ks.uiuc.edu/~dhardy/
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