[CP2K-user] [CP2K:19128] Calculation of lennard jonnes interaction parameter

[shamimul Ahsan]

Thanks Prof Victor Volkov for your suggestion. I will follow your 
suggestion to solve my problem.

With Regards
Shamimul Ahsan

On Friday, July 14, 2023 at 1:32:58 PM UTC+5:30 Victor Volkov wrote:

> Hello, dear Ahsan.
> I am not aware if CP2K has a devoted instrumentary.
>
> For such a task,
> I would prepare input files for geometries where distance between the two 
> atoms is systematically varied
> to compute potential energies for the geometries using single point
> RUN_TYPE ENERGY.
>
> After plotting the potential energies on distances, 
> if the suggested range of distances allows capturing the repel, the 
> binding and the dissociation,
> I think one would need to write a fitting program for the Lennard-Jones 
> interaction to account sigma and epslon
> in proper units.
>
> Some time ago, I did this using Mathematica.
> For point-like structural elements this works.
> It becomes more "exciting" if you address interactions of larger systems.
> Victor
>  
>   
>
>     
>
>
> On Fri, Jul 14, 2023 at 6:42 AM shamimul Ahsan <shamim... at gmail.com> 
> wrote:
>
>> Dear cp2k users,
>>
>> As I am new to cp2k, I want to know is it possible to calculate lennard 
>> jones interaction parameter (sigma, epslon) for pair of atoms using ab 
>> initio calculation by cp2k. If possible please suggest me how to proceed.
>>
>> With regards
>> Shamimul Ahsan
>>
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