VMD-L Mailing List

From: Eduard Schreiner (eduard.schreiner_at_rub.de)
Date: Wed May 10 2006 - 10:41:34 CDT

You could do it like that:

set fp [open "FILENAME" w]
set ts 0
label add Angles $molid/$atomindex1 $molid/$atomindex2
$molid/$atomindex3
foreach ang [label graph Angles 0] {
    incr ts
    puts $fp [format "%12.5f %12.5f" $ts $ang]
}
label delete Angles
close $fp
unset fp

Here you have to specify the molid and the atom indices.

Check the "label add" command in the manual.

Alternatively you could write this information from the
graphics form

graphics->labels->angles->graph->save

Look for "Plotting a label's value" in the manual.

Eddi

On Wednesday 10 May 2006 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
> . .
> . . 

-- 
--
=======================================================================
Eduard Schreiner                        e-mail: 
eduard.schreiner_at_rub.de
Lehrstuhl fuer Theoretische Chemie          Phone: ++49 (0)
234/32-22121
Ruhr-Universitaet Bochum - NC 03/52         Fax:   ++49 (0)
234/32-14045
D-44780 Bochum                               
http://www.theochem.rub.de
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