[CP2K-user] FES from Metadynamic simulation with three collective variables

[Marcella Iannuzzi]

Dear Nam,

The FES can be integrated in some directions in order to reduce the 
dimensionality  and to be able to plot a profile or a contour along one or 
two coordinates only. 
Obviously information along the integrated out coordinates will be lost. 
As alternative, one can find  minimum energy pathways connecting given 
points scanning the whole FES
The resulting pathway is a function of all  CVs.

The method works in principle with any number of CVs, 
but   increasing the number of CVs makes the time required for exploring 
the  FES longer and the interpretation of the results more difficult. 

You can find in the literature discussions on how to analyse the CVs space.
An example in https://doi.org/10.1063/1.5027528

Regards
Marcella 

On Monday, February 15, 2021 at 3:32:38 PM UTC+1 tr... at gmail.com wrote:

> Hi,
>
> I have done a metadynamics calculation with cp2k using two collective 
> variables (CVs). It is very intuitive in this case to plot the contour of 
> the free energy corresponding to the two collective variable. From the 
> contour plot I can easily define the minima and the MEP between them. I can 
> also calculate the barrier energy from the MEP.
>
> Now I want to do a simulation with three collective variable. Is there any 
> easy way to find the minima as well as MEP between those minima?. I found 
> it has been done in the ref: 
> https://pubs.acs.org/doi/10.1021/acscatal.9b00239, but I don't know how.
> Also, If I want to increase the number of CVs i.e., into 4 or 5. Does the 
> method still work?
>
> Best regards
> Nam
>
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