PES plot

[Mawuli]

Hi,

Could someone please help me figure out why my well-tempered metadynamics sampled a higher energy well after sampling a lower one?
For instance, within the range of 0.5 to 1.0, Data 11 (purple color) shows a higher energy than Data 8 to Data 10. After another sampling, a lower energy is obtained for Data 12.

I generated all these data points (fes.dat) using the CP2K graph tool.

Thank you.

[Marcella Iannuzzi]

Hi ...

I am not sure of understanding your question correctly. 

If you are restarting metadynamics and collecting more data, the earlier sampling was simply not converged yet. 

Regards

Marcella

[Mawuli]

Hi Marcella,

My goal is to analyze the convergence of my simulations. 
I’m trying to figure out why the free energy surface in dataset 11 shows a higher energy well compared to datasets 9 and 10, despite being a continuation, and if such cases do occur.

Yes, I restarted the metadynamics simulations to collect additional data.

Thank you.

Mawuli

[Marcella Iannuzzi]

Hi Mawuli

It is exactly thanks to the accumulation of additional sampling that the shape  of the FES changes. 

This is the scope of metadynamics. I do not see anything strange in the plots, actually it seems to  work pretty well.

Regards

Marcella

[mawuli deegbey]

Great and thank you for the explanation. 

Mawuli 

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[Mawuli]

Hi all,
I generated a 3D free energy surface plot of my system. I observed an unexpected result: the simulation sampled an additional state that appears to be lower in energy than the reactant. This is surprising, as the reactant is expected to be the lower-energy species.
Upon further inspection, this new state resembles the product of the reaction. However, based on the previous study—specifically the glucose ring-opening mechanism described in DOI: 10.1021/jp402739q—the product should be higher in energy than the reactant.

I would appreciate any insights into why this lower-energy product-like state might be appearing in the simulation, or if this could indicate an alternative reaction pathway or artifact in the sampling.

Thank you.
Mawuli