[CP2K-user] [CP2K:19110] Calculation of lennard jonnes interaction parameter

shamimul Ahsan shamimul1234 at gmail.com
Fri Jul 14 03:42:40 UTC 2023

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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