[CP2K:1346] How to use the Buckingham potentials

Laino Teodoro teodor... at gmail.com
Wed Sep 17 06:16:00 CEST 2008


Dear Limin,

the input reference is there just for these kind of things.
you have two possibilities:

1) use the GENPOT (please see the few regtests available how to use it)
2) spend few more minutes of your time and instead of just looking at  
the title of the sections be curious enough
      and look into the details of the potentials available. Maybe  
named in a different way there's one  that matches your request

On 17 Sep 2008, at 00:24, lml... at gmail.com wrote:

> I notice that there is a Buck4range, close to the format of
> Buckingham, but it is for different range. How can I use the
> Buckingham potentials as the following format (gromacs has this kind
> of Buckingham potentials)?
>
> V(r) = A* EXP(-B*r)-C/r^6

Please have a look at:
http://cp2k.berlios.de/input/ 
InputReference~__ROOT__~FORCE_EVAL~MM~FORCEFIELD~NONBONDED~WILLIAMS.html

>
> By the way, I want to use the the unit in my input,  kcal/
> mol*Angstrom, for C instead of the default angstrom*K_e. How can I
> input for this?  I try [angstromkcalmol], but it fails.
It is: [angstrom*kcalmol]

Teo

>
> Thanks a lot!
>
> Limin
>
>
>
>
>
> >




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