[CP2K:1015] Re: input coordinates & charges

Teodoro Laino teodor... at gmail.com
Wed May 7 17:24:30 UTC 2008

well.. because she wants to exploit the very powerful and reliable  
topology constructor of CP2K.
I can understand her ;-) LOL


On 7 May 2008, at 19:00, Axel wrote:

> i'm a bit confused as to why you want to manually enter
> all the topology parameters? why don't you just use a
> tool like psfgen from VMD/NAMD to build a .psf file that
> contains all the information more or less automatically?

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