[CP2K-user] [CP2K:18571] Re: Problem with meta-dynamic simulation

[Himangshu Pratim Bhattacharyya]

Thank you so much Marcella.

Can you please suggest some good books or refer to some good papers where I
will get this basic information? I will be very happy to go through it.

Thank you in advance. Regards


Himangshu


On Tue, 21 Mar 2023 at 16:42, Marcella Iannuzzi <marci.akira at gmail.com>
wrote:

>
> 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.
>
> Regards
> Marcella
>
>
> 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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