Problem of metadynamics simulation in CP2K
luju... at gmail.com
luju... at gmail.com
Sun Nov 5 15:05:50 UTC 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
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20171105/f8735d31/attachment.htm>
More information about the CP2K-user
mailing list