Well temperature Metadynamic : state1 disapperd

[Meili Liu]

Dear all,

I am using coordination number as collect variable (CN1, CN2) to run Well-T Metadynamics simulation with CP2K. 0-16ps simulation looks fine. However, as the simulation time goes, the initial state disappeared.(Showed in picture 1.) Why it will happened to disapper and how to understand this situation?

Thanks in advance.

Best

Meili

[Marcella Iannuzzi]

Dear Meili

It is not a good idea comparing contour plots using different color scales.

The sampling has simply spent more time in other regions and the relative energy difference changes with time.

Regards

Marcella

[shreya singh]

Dear Meili

To add to Marcella's point, state 1 is not disappeared. Free energy is calculated from the statistics which is changing as simulation time increases.

You should continue the simulation until you see convergence in the free energy profile. 

Regards

Shreya

[Meili Liu]

Dear Marcella and Shreya,

Thanks so much for your answer and help. I will continue to run simulations and pay attention on convergence.

Currently, I have no idea how to make sure the convergence. I would appreciate for your any idea or materials 

for convergence of Well-T MTD simulations. Thanks a lot.

Best,

Meili

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