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

Nam Tran trann... at gmail.com
Mon Feb 15 14:32:38 UTC 2021


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
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