Practical advice for metadynamics
adebe... at gmail.com
Sat Mar 11 16:09:05 CET 2017
I am a new cp2k user who would like to run some metadynamics (DFT)
simulations. I have defined a collective variable of the bond length
difference for 3 atoms. After running unbiased dynamics for 15ps I can see
that the CV fluctuates between 3-5 bohr. I would like some advice on
setting the parameters for a biased metadynamics run. For example, what
are reasonable values for the hill height (I expect the barrier of the
relevant process to be ~35kj/mol), the hill width, the # of steps between
hill growth, the langevin parameters of spring constant and particle mass?
What is the benefit of running the langevin method versus direct
metadynamics? I would greatly appreciate any help offered. Please include
keywords and units!
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