[CPMD-list] Dl_Poly output in xyz format for CPMD input file

[Axel Kohlmeyer]

>>> "KJ" == Keta Jones <ketajone at yahoo.com> writes:

keta,

there should be some restart or trajectory file, right?
last time i used DL_POLY (which was a loooooong time ago)
that was plain ascii and contained a header with some
timestep, systemsize and cell size information and then
the coordinates/velocities/forces. if this is still the 
case, then you could easily cut-and-paste them into a 
cpmd input template.

of course you could also write a small program to convert
the output, but that is usually more effort than just
edit out the unneeded parts with a (smart) text editor.

regards,
        axel.

KJ> Can anyone guide me, how to take the final structure
KJ> of a equlibrated structure of 100 water systems from
KJ> dl_poly simulation for using it as the CPMD input
KJ> co-ordinates ?

KJ> I want to do simulation for 100 water molecules in
KJ> CPMD. I have equilibrated the structure using dl_poly.
KJ> Now I want the final co-ordinates in xyz format and it
KJ> will be used as the starting configuration in CPMD
KJ> input file.

KJ> Sorry if it is not meant for this list.

KJ> Thanks in advance,
KJ> keta


		
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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.