[CP2K-user] [CP2K:18567] Re: Problem with meta-dynamic simulation

Marcella Iannuzzi marci.akira at gmail.com
Tue Mar 21 11:12:44 UTC 2023

Dear ...

These are quite general questions about metadynamics, not specifically 
related to cp2k.
My first suggestion is that you refer to reviews, tutorials, books about 
the method in general, before starting using it.

1 and 2 are strongly system dependent and the usual advise is to learn the 
behaviour of the system by running molecular dynamics and monitoring the 
fluctuations of the variables of interest.
Number 3 is wrongly posed. Once convergence is reached, the relative 
differences in free energies should not change anymore.


On Tuesday, March 21, 2023 at 8:14:16 AM UTC+1 Himangshu Pratim 
Bhattacharyya wrote:

> Dear developers and users of CP2K
> I am carrying out a metadynamic simulation with the collective variable, *CV1 
> =  O-O bond formation process*, and *CV2=  proton transfer reaction*. For 
> my simulation both processes are not seen distinctly. only for CV1, I found 
> the continuous with two peaks. However, along CV2,  I have not seen any 
> contour for the reaction dynamics? The plots have been attached here for 
> your reference. 
> Further, can anyone kindly help me out in answering the following questions
> *1) How to choose the reference values for metadynamic simulation?*
> *2) How to choose NN and ND values for metadynamic simulation? Current 
> case I consider NN and ND values 8 and 12 respectively.*
> *3) Does the FES depend upon the run time of simulation?*
> I hope the developers and users of CP2K will be kind enough to help me 
> out. 

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