VMD-L Mailing List

From: Christian Simon (csimon_at_ccr.jussieu.fr)
Date: Wed May 10 2006 - 07:40:49 CDT

Younes,

On 10 mai 06, at 11:09, Younes Ansari wrote:

> Dear sir:
>
> I have got the angles between tree atom using vmd it is about 15000
> step
> and I don't know how I can make VMD print these angles separately
> in a file
> to get the average of angles. For example how it writes the angles
> like
> this:
>
> step angle(degree)
> 1 179.5
> 2 179.8
> 3 179.65
> . .
> . .
>

In the main window, follow the menu Graphics -> Labels, then select
Bonds and choose Graph tab.
Then click on Save and enter filename.

To get the average from the list of figures, then, for example, if
you're using any unix-like:

awk '{ a=a+$2;i++}END{print a/i}' filename

Hope this helps. 

--
Christian SIMON
Laboratoire LI2C-UMR 7612               Bât. F74, pièce 757
Université Pierre et Marie Curie        Tél:+33.1.44.27.32.65
Case 51                                 Fax:+33.1.44.27.32.28
4 Place Jussieu
75252 Paris Cedex 05