Metadynamics variables,

[Marcella Iannuzzi]

 Dear Lucas, 

You define one  COLVAR, which is a coordination number.
Hence the space where the MTD potential is spawn is one dimensional and has 
the units of a coordination number, not a distance.
Regards
Marcella

On Thursday, August 23, 2018 at 12:02:46 AM UTC+2, Lucas Lodeiro wrote:
>
> Hi all!
>
> I want to run a MTD for a water system, and i want to select the values of 
> some variables as i want: Gaussian height  0.0005 Ha (0.3 kcal/mol 
> approximately), width 0.1 bohr and deposition time step of 40 fs.
> The colvar definition between the atoms uses a Rc=1.5 Angstrom. The 
> timestep MTD is 0.5 fs.
> I prepared an input file:
>
> &FREE_ENERGY
>                 METHOD  METADYN
>                 &METADYN
>                         DO_HILLS
>                         NT_HILLS        80
>                         WW [kcalmol]    0.3
>                         &METAVAR
>                                 COLVAR  1
>                                 SCALE   0.1
>                         &END METAVAR
>                         &PRINT
>                                 &COLVAR
>                                         COMMON_ITERATION_LEVELS 3
>                                         &EACH
>                                                 MD 1
>                                         &END
>                                 &END
>                                 &HILLS
>                                         COMMON_ITERATION_LEVELS 3
>                                         &EACH
>                                                 MD 1
>                                         &END
>                                 &END
>                         &END
>                 &END METADYN
> &END FREE_ENERGY
>
> &SUBSYS
>         &COLVAR
>                 &COORDINATION
>                         ATOMS_FROM      1
>                         ATOMS_TO           2
>                         R0 [angstrom]   1.5
>                         ND              12
>                         NN              6
>                 &END COORDINATION
>         &END COLVAR
> &END SUBSYS
>
>
> The WW is the heicht of the gaussian in kcal/mol, and NT_HILL 80 is the 
> number of steps to enter Gaussians, 80*0.5 fs = 40 fs, all ok. But my doubt 
> is, SCALE is the width of the gaussian, in the manual the default unity 
> say, [internal_cp2k], and i dont understand if i put 0.1 in that variable 
> like as in the input, i use a 0.1 bohr width... 
>
> How can i use safely 0.1 bohr in the width of gaussian?
>
> Regards
>
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