VMD-L Mailing List

From: Axel Kohlmeyer (akohlmey_at_gmail.com)
Date: Thu Oct 08 2009 - 14:30:27 CDT

On Thu, 2009-10-08 at 11:29 -0700, Lan He wrote:

> Hi, Axel and Olaf,

> I'm sorry I still have to ask these simple questions about displaying
> box in VMD. I confirmed I have installed the latest version 1.8.7 and
> pbctools included in it. I read the documentation and tried to carry
> out the examples. Unfortunately, when I just run the pbc set cell
> command like the example " pbc set 10.0 10.0 10.0 -all", the errors

dear lan,

this is not really a VMD question, but rather a Tcl problem.

the argument to "pbc set" is a _list_ and a list in Tcl
can be generated in 3 different ways:

[list 10.0 10.0 10.0]
{10.0 10.0 10.0}
"10.0 10.0 10.0"

each option has its purpose, but it is different from
putting the three cell dimensions there individually.

cheers,
   axel.

> occured. The error is like"ERROR: pbcset: unknown option: 10.0". Is
> this because of the command with the unknown format? I just want to
> set the cell and draw the celll. Why can't I use the commands "pbc set
> " and " pbc box"? Could you help me fix it? Thank you so much!

> Lan
> 

-- 
Dr. Axel Kohlmeyer  akohlmey_at_gmail.com 
Institute for Computational Molecular Science
College of Science and Technology
Temple University, Philadelphia PA, USA.