[CP2K:1038] Re: input coordinates & charges

Csilla Varnai cv... at cam.ac.uk
Tue May 13 13:26:48 UTC 2008

Thanks very much! Great. That sounds really useful.

If I would like to run CP2K via the f77_interface, how should I  
compile CP2K as a library?


On 13 May 2008, at 14:20, Teodoro Laino wrote:

> 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..
> Teo
> 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.
> >

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20080513/acc19011/attachment.htm>

More information about the CP2K-user mailing list