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

[Kozin, I (Igor)]

Hi Keta,
you might as well try cross-posting your question on the DLPOLY forum
http://www.cse.clrc.ac.uk/disco/forums/ubbthreads.php?Cat=0
if you have not done so already.
Best,
Igor

> -----Original Message-----
> From: cpmd-list-bounces at cpmd.org [mailto:cpmd-list-bounces at cpmd.org]On
> Behalf Of Keta Jones
> Sent: 26 June 2005 22:02
> To: cpmd-list at cpmd.org
> Subject: [CPMD-list] Dl_Poly output in xyz format for CPMD input file
> 
> 
> Can anyone guide me, how to take the final structure
> of a equlibrated structure of 100 water systems from
> dl_poly simulation for using it as the CPMD input
> co-ordinates ?
> 
> I want to do simulation for 100 water molecules in
> CPMD. I have equilibrated the structure using dl_poly.
> Now I want the final co-ordinates in xyz format and it
> will be used as the starting configuration in CPMD
> input file.
> 
> Sorry if it is not meant for this list.
> 
> Thanks in advance,
> keta
> 
>