Problem of metadynamics simulation in CP2K

luju... at gmail.com luju... at gmail.com
Sun Nov 5 16:05:50 CET 2017


Dear all CP2K expert,
     I am confused with the metadynamics in CP2K. As we know, we can get 
the information of initial state and final state by umbrella sampling, it 
means that we can define the initial and final states in umbrella sampling. 
But for metadynamics simulation, we just know the information of initial 
state, we can not define the final state, and we do not know where is final 
state when we set the metadynamics simulation. I guess we will stop the 
simulation when we think our sampling is enough after we check the result.
     Maybe my understanding is wrong, but I am very confused with the 
metadynamics simulation.
     Best regards,
     Junbo
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