[CP2K:1531] Re: CHARMM params

[Teodoro Laino]

Ciao Ilya,

the doc fix is now in the CVS.
Thanks
teo

ilya wrote:
> By the way, during my explorations i found an inconsistency in doc:
> 
> CP2K_INPUT / FORCE_EVAL / MM / FORCEFIELD / BEND / UB
> KIND field
> 
> Current doc says
>  	KIND {HARMONIC,CHARMM,G87,G96,QUARTIC}
> 	Define the kind of Urey-Bradley potential.
> 	This optional keyword cannot be repeated and it expects precisely one
> keyword.
> 	Default value: CHARMM
> 	List of valid keywords:
> 
>       CHARMM
>           Functional Form (HARMONIC|CHARMM|G87): K*(R-R0)^2
> 
>       G87
>           Functional Form (HARMONIC|CHARMM|G87): K*(R-R0)^2
> 
>       G96
>           Functional Form (G96): 1/4*K*(R-R0)^2
> 
>       HARMONIC
>           Functional Form (QUARTIC): (1/2*K1+[1/3*K2+1/4*K3*|R-R0|]*|R-
> R0|)(R-R0)^2
> 
>       QUARTIC
>           Functional Form (HARMONIC|CHARMM|G87): K*(R-R0)^2
> 
> 
> According to the code it should be the same as for BOND.
> (exchange QUARTIC and HARMONIC description, HARMONIC and G87 mul by
> 1/2, etc)
> 
> Ilya.
> >