[CP2K:317] Re: Minimization error with CG

Teodoro Laino teodor... at gmail.com
Fri Oct 5 15:54:35 UTC 2007

On 5 Oct 2007, at 17:18, Luca wrote:

> A this moment I want only real part...
> EWALD NONE=standard real-space coulomb potential is computed together
> with the non-bonded contributions.
> am I right?

I checked in the source code now.. and if you use EWALD_TYPE NONE  
you're just
doing the coulomb potential 1/r together with the non-bonded.. in  
this case it's only the minimum image
that is taken into account...
If you use PERIODIC NONE in the cell it's not even considered the  
minimum image but the position of the particles as
they are given in input..

The question is: are you sure you really want to do that?

> There are a lot of knobs to be adjusted!!!!!

This is the price you have to pay to have lots of capabilities..  
codes like amber/namd/charmm (though they are
for sure faster than we are) are quite sticked into bio stuff..
Just a remark: what you're trying to do (if that's really what you  
want) could never be done with the codes mentioned above...

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