Practical advice for metadynamics
adebe... at gmail.com
Sun Mar 12 16:36:28 CET 2017
On Saturday, March 11, 2017 at 1:02:25 PM UTC-5, Marcella Iannuzzi wrote:
> 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
> 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
> kind regards
> 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!
Many thanks for the quick reply. The references will be very useful. Yes,
I am referring to the lagrangian method (sorry for the mistype!).
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