VMD-L Mailing List

From: Axel Kohlmeyer (axel.kohlmeyer_at_theochem.ruhr-uni-bochum.de)
Date: Tue Jan 06 2004 - 16:49:44 CST

>>> "MT" == Mauricio C Tripp <trippm_at_wabash.edu> writes:

[...]

MT> My next problem is that since I'm looking at a
MT> NPT simulation, the box dimension will change from
MT> frame to frame. Is there a way to modify the script
MT> so it would set the correct box dimensions to
MT> each frame and just not the same parameters for
MT> the whole trajectory?

i think the straightforward way would be to create a file
which contains the required parameters, one set per frame,
open the file and then read in the next set of parameters
in each iteration of the loop. i don't have an example
ready, but you may find some inspiration at
<http://www.theochem.ruhr-uni-bochum.de/go/cpmd-vmd.html>
or in the vmd script library or a tcl reference book.

take care,
     axel kohlmeyer. 

--
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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.