VMD-L Mailing List

From: Olaf Lenz (olenz_at_icp.uni-stuttgart.de)
Date: Thu Mar 10 2011 - 07:44:14 CST

Hi!

On 03/10/2011 01:36 PM, Taco de Wolff wrote:
> ITEM: BOX BOUNDS xy xz yz 0 6 0 0 6 3 0 6 0

> Does _not_ show to be triclinic, eventhough by specification it
> should (shouldn't it?).

I do not know the lammpstrj format, but the above values look fishy.
Depending on whether they are denoted as column or row vectors, you
either have two parallel axes (0 6 0 occurs twice), or one of them is
the zero vector (0 0 0). None of this looks useful as unitcell vectors.
So my guess is that the error handling of the file reader plugin is not
perfect, as it does not complain, but that mainly your box vectors are
wrong.

Olaf 

-- 
Dr. rer. nat. Olaf Lenz
Institut für Computerphysik, Pfaffenwaldring 27, D-70569 Stuttgart
Phone: +49-711-685-63607