VMD-L Mailing List

From: Keith Refson (kr_at_isise.rl.ac.uk)
Date: Tue Aug 24 2004 - 05:34:31 CDT

Dear VMD developers,

I am seeing a problem displaying periodic images of the
attached PDB file. The spatial relationship between the
periodic images is clearly not correct for repeats in the
Y and Z directions, but appears OK only for X. This is most
clearly seen by choosing a "dynamicbonds" representation for
"name Mg00 O00" and CPK for "all". The MgO layer should
be an infinite periodic solid.

I guess that the periodic image generation is not able to
cope with the non-orthogonal axes of the cell.

A couple of supplementary questions:

1) Is there any way of adding bonds between periodic images
    - for a layer structure this would be the correct display mode.

2) Is there any way of actually drawing the unit cell box?

Thanks

Keith Refson 

-- 
Dr Keith Refson,
Building R3
Rutherford Appleton Laboratory
Chilton
Didcot                          kr AT isise		
Oxfordshire OX11 0QX            DOT nd DOT rl DOT ac DOT uk