[Wien] transform xyz file into struct file

Peter Blaha pblaha at theochem.tuwien.ac.at
Wed Dec 20 21:16:29 CET 2006


There is an

xyz2struct program included in WIEN2k.

However, since the xyz format is not fully normed, you may have to check 
the source code and eventually change it according to your needs.

It should be fairly trivial.

Hong Jiang schrieb:
> Dear WIEN2k users,
> Are there any softwares that can transform standard geometry
> files like those in the xyz or PDB format to the W2K struct input files?
> I hope w2web could provide the option that loads an xyz or PDB file
> and then generate the struct file automatically. Is that possible?
> 
> Thank you very much in advance!
> 
>   Hong
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