VMD-L Mailing List

From: Axel Kohlmeyer (axel.kohlmeyer_at_theochem.ruhr-uni-bochum.de)
Date: Mon Sep 06 2004 - 09:28:52 CDT

On Mon, 6 Sep 2004 04:18:22 -0700 (PDT) bora erdemli wrote:

hi,
you can either use the labelling facility and
then, if you want to follow the whole trajectory
export the data for the label dialog.

or use some vmd script code like the following
(which was used to store the out-of-plane angle,
= umbrella motion of a NH3 molecule):

label add Dihedrals 0/0 0/3 0/1 0/2
set fp [open "umbrella.dat" w]
set ts 0
foreach dihed [label graph Dihedrals 0] {
    incr ts
    puts $fp [format "%8d %12.5f" $ts $dihed ]
}
close $fp

see the vmd manual for more details on how this works.

regrads,
        axel.

> Hi,
>
> Is there any avaliable script that can calculate
> torsion angles?
>
> thanks in advance...
>
> Bora
>
>
>
>
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--
=======================================================================
Axel Kohlmeyer      e-mail:  axel.kohlmeyer_at_theochem.ruhr-uni-bochum.de
Lehrstuhl fuer Theoretische Chemie          Phone: ++49 (0)234/32-26673
Ruhr-Universitaet Bochum - NC 03/53         Fax:   ++49 (0)234/32-14045
D-44780 Bochum                   http://www.theochem.ruhr-uni-bochum.de
=======================================================================
If you make something idiot-proof, the universe creates a better idiot.