[CP2K:4835] Calculation of the DISTANCE FUNCTION COLVAR

Teodoro Laino teodor... at gmail.com
Tue Dec 17 11:28:32 CET 2013


The values are in Bohr!

On 17 Dec 2013, at 11:26, Chaim Dryzun <chaima... at gmail.com> wrote:

> Hello all,
>  
> I do not understand how the distance function is calculates: the number which are produced by the metadynamics simulation are very different from what I expected.
>  
> Attached are my input file and the output COLVAR file.
>  
> The relevant section is:
>  
> &COLVAR
>   &DISTANCE_FUNCTION
>     ATOMS 1 7 2 7
>     COEFFICIENT -1.0
>     PBC FALSE
>   &END DISTANCE_FUNCTION
> &END COLVAR
>  
> At the beginning of the simulation (the reactant state) d(1-7) is 1.513242 Angstrom and d(2-7) is 2.171484 Angstrom so i expected the distance function to be 1.513242 - 2.171484 = -1.132264, but the program returns -2.03441.
>  
> Generally speaking, I expected the range of this colvar to be from -1.3 up to 1.3, but I get numbers between -3.0 up to 3.0.
>  
> This prevents me from comparing my results from this simulation with results obtained from other sources.
>  
> Thanks in advance,
> Chaim Dryzun
>  
> 
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> <COLVAR.dat><META.inp>

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