VMD-L Mailing List

From: Axel Kohlmeyer (axel.kohlmeyer_at_theochem.ruhr-uni-bochum.de)
Date: Tue Jan 06 2004 - 12:19:50 CST

On Tue, 6 Jan 2004 11:25:51 -0500 "Mauricio C. Tripp" wrote:

> Hi all,
>
> does anyone know an easy way to display the
> periodic image cells once I load the central
> box into VMD, not just wrap the atoms in it?
> any script to do this for a trajectory?

hi mauricio,

you won't need this with a sufficiently current
vmd version. there is a tab 'periodic' in the
graphical representation menu. just click on
+/- x-,y-,z-button and you'll get copies of your
unit cell for the current representation.
in case your coordinate file(s) do not provide
sufficient information about the unit cell,
or vmd does not (yet) read this information,
you need to run a small script like the attached tcl subroutine
to set the unit cell parameters for each frame of your
trajectory.

hope this helps,
        axel kohlmeyer.

>
>
> thank you
>
> Mauricio C. Tripp
> 

--
=======================================================================
Axel Kohlmeyer      e-mail:  axel.kohlmeyer_at_theochem.ruhr-uni-bochum.de
Lehrstuhl fuer Theoretische Chemie          Phone: ++49 (0)234/32-26673
Ruhr-Universitaet Bochum - NC 03/53         Fax:   ++49 (0)234/32-14045
D-44780 Bochum                   http://www.theochem.ruhr-uni-bochum.de
=======================================================================
If you make something idiot-proof, the universe creates a better idiot.