Practical advice for metadynamics

Anthony Debellis 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:
>
> 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
>>
>

Many thanks for the quick reply.  The references will be very useful.  Yes, 
I am referring to the lagrangian method (sorry for the mistype!).

Regards,
Anthony
 
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