Calculation of lennard jonnes interaction parameter

[shamimul Ahsan]

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

[Victor Volkov]

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

 

 

   

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[shamimul Ahsan]

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

With Regards

Shamimul Ahsan

[Victor Volkov]

Dear Shamimul:

In 2011, I did receive an associate faculty post in Taiwan.

However since I rejected, am not a professor.

Since in April 2022 I filed a public antiwar to the top of Russian administration,

since then I exist on my private savings.

With best wishes.

Victor

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