[CP2K:1039] Re: input coordinates & charges

[Fawzi Mohamed]

On May 13, 2008, at 3:26 PM, Csilla Varnai wrote:

> 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?
> Regards,

make libs VERSION=sopt

Fawzi

>
> Csilla
>
> 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.
>>
>>
>>
>>
>
>
> >

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