[CP2K-user] collective variable for metadynamics

[Marcella Iannuzzi]

Dear Nicolas,

In order to define a coordination number that involves more atoms, just 
specify the atom's indexes as
ATOMS_FROM .....
ATOMS_TO ....
You can list as many atoms as you like. You can also use KINDS_FROM and 
KINDS_TO.

Any combination of collective variables can be defined through the 
COMBINE_COLVAR section. 
In your case it would be the sum of two distances, and you can also use the 
DISTANCE_FUNCTION section.

Have a look into 

tests/SE/regtest-4/6ring4.inp

tests/Fist/regtest-6/water_3_ddist.inp

 


Regards

Marcella






On Tuesday, June 18, 2019 at 4:39:39 AM UTC+2, Nicolás Marcelo Rozas Castro 
wrote:
>
> Dear all,
>
> I'm trying to run a metadynamic using as a collective variable (CV) the 
> coordination number between two atoms. I have two main questions about this:
>
> 1.- How can I use more than one atom in the coordination number formula?
> 2.- How can I write a mathematical expression to use as a CV? For example 
> something like: where is the length of the i-th bond. 
>
> Regards
> Nicolás Rozas Castro
>
>
>
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