[CP2K-user] [CP2K:17422] Molecular Dynamics using CP2K

Niharika Keot niharikakeot123 at gmail.com
Sat Jul 30 11:45:12 UTC 2022

Dear All,

Good afternoon!

I am working on Mn(II)-complexes. As I am very new to Molecular Dynamics 
simulations.  Can we do Molecular dynamics simulations of these complexes 
using the CP2K software package? how can we determine the Lennard Jones 
potential and the epsilon, sigma, and RCUT value? Can you please help me 

Thank you in advance!

Niharika Keot
IIT Guwahati 

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