[CP2K-user] Potential wall of He-Mo is about 100 times larger than He-S. Is it acceptable?

toto Qian qjh103... at gmail.com
Wed Apr 22 09:40:32 UTC 2020

Hi everyone,
I using CP2K DFT calculation results fit LJ potentials of He-MoS2 system. 
The newly developed LJ potentials well describe DFT calculation results. 
But the parameter sigma of He-S is about 0.002 meV and He-Mo is about 
0.2meV. Is this set of Lj potentials acceptable for next Molecular Dynamics?
I did not find any information about He-MoS2 MD. Thus, I come here for help.
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