Practical advice for metadynamics

Marcella Iannuzzi marci... at gmail.com
Sat Mar 11 19:02:24 CET 2017


Hi

In addition to the original papers, where these parameters are discussed, 
there are several review papers on metadynamics, and many applications of 
the method in different field, where these topics are  also discussed.
For example 
http://pubs.acs.org/doi/abs/10.1021/jp045424k
http://onlinelibrary.wiley.com/doi/10.1002/wcms.31/full
http://iopscience.iop.org/article/10.1088/0034-4885/71/12/126601/meta
Obviously these choices and parameters are strongly system dependent.
This is not a cp2k specific  question. 
Anyway, I guess you mean Lagrangian method for metadynamics, and not 
Langevin. Though metadynamics has been combined also with the Langevin 
equation:
http://journals.aps.org/prl/abstract/10.1103/PhysRevLett.96.090601

kind regards
Marcella



On Saturday, March 11, 2017 at 4:09:05 PM UTC+1, Anthony Debellis wrote:
>
> 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!
>
> Regards,
> Anthony
>
>
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