VMD-L Mailing List

From: Axel Kohlmeyer (axel.kohlmeyer_at_theochem.ruhr-uni-bochum.de)
Date: Thu Sep 11 2003 - 06:36:48 CDT

>>> "KS" == Karsten Suhre <Karsten.Suhre_at_igs.cnrs-mrs.fr> writes:

KS> Hi!

KS> Is it possible to store the time series of a number of bonds in one go? I only
KS> manage to store one series at a time using the SAVE button of the GUI
KS> interface.

hi karsten,

i don't know, if there is a direct solution to your problem,
but you could work around it by creating individual files for each
bond you are interested in, and then combine the files into a single
file. attached is a perl script that does the merging (should work
for general xy-data with the same x series).

if you want to automate the creation of the individual files, you
could (ab)-use the scripting capabilities of VMD. i'll also attach
an example tcl script, that i used recently to create several
similarly combined files of dihedral angles from a series of
simulations. of course you need to adapt this script for your
own setup (probably first get rid of the loop over all the simulations ;-)

hope this helps,
     axel kohlmeyer.

KS> Thank you very much,

KS> Karsten Suhre 

--
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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/~axel.kohlmeyer/
=======================================================================
If you make something idiot-proof, the universe creates a better idiot.