Metadynamics variables,

Lucas Lodeiro eluni... at gmail.com
Thu Aug 23 00:02:46 CEST 2018


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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