[CP2K-user] [CP2K:21601] How to handle the part with a negative coordination number in fes.dat obtained by metadynamics?

[Weijian Wang]

I have a question and would like to seek help from everyone:
In the process of calculating the free energy using metadynamics in cp2k, 
the coordination number is selected  as CV . In unbiased FPMD, the 
fluctuation of its CV is very small, and the root mean square value is 
0.001-0.002. However, the hill width is close to 0. This means that to fill 
the CV space, an extremely large number of hills need to be added, thereby 
resulting in extremely high computational costs. Therefore, I chose the 
hill width of around 0.3. Since the hill width of 0.3 is greater than the 
CV fluctuation value, the coordination number is extended to a negative 
value in the obtained fes.dat, and the coordination number of a negative 
value usually has no physical meaning.
1.In this case, can the obtained fes.dat still be used? 
2. If it can be used, does it mean that only the part of the coordination 
sequence greater than 0 and its corresponding free energy value need to be 
considered?
How to handle the part with a negative coordination number in fes.dat?

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