[CPMD-list] how to convert the TRAJECTORY file of CPMD

[Axel Kohlmeyer]

On Sat, 4 Jan 2003 11:26:42 +0800  "Rongjian Sa" wrote:

> 
> Dear Everyone,
> I wander if who can send me the program which can convert the
> TRAJECTORY file into the format readable by GopenMol. It is
> very important to analysis the TRAJECTORY files when the MD
> calculation was performed. But the unconverted files seems no sense
> to me. So I want to know where I can find this type program. I will
> great appreciate your kind help!
> Sincerely,
> Rongjian
> 


hello rongjian,

you could try the attached perl script to convert the trajectory
file into an xyz-movie. i don't know, if gopenmol can read those,
but you can also use this perl-script as a starting point for writing
your own program to convert the trajectory file to a more suitable
format. also, depending on the problem your are investigating, you 
might have to postprocess the trajectory date anyways.

cheers,
	axel kohlmeyer.
--

=======================================================================
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.


-------------- next part --------------
A non-text attachment was scrubbed...
Name: not available
Type: application/octet-stream
Size: 5041 bytes
Desc: traj2xyz.pl
Url : http://cpmd.org/pipermail/cpmd-list/attachments/20030104/843b1331/attachment.obj