[CP2K-user] [CP2K:19111] Calculation of lennard jonnes interaction parameter

[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






On Fri, Jul 14, 2023 at 6:42 AM shamimul Ahsan <shamimul1234 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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