[CP2K:1037] Re: input coordinates & charges

Teodoro Laino teodor... at gmail.com
Tue May 13 13:20:29 UTC 2008

Anyway if you succeeded to build the topology (with the internal  
topology creator) at least
once, you can always dump a PSF (see section DUMP_PSF) and use the  
PSF for the whole set
of other calculations..


On 13 May 2008, at 15:14, Fawzi Mohamed wrote:

> Any of these solutions let you calculate the topology just once (so
> maybe even the internal topology builder can cope with it), and then
> change coordinates and get updated energy/forces.

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