cp2k lennard jones units

Nico Holmberg holmbe... at gmail.com
Tue Dec 12 20:23:27 UTC 2017


I don't know what that particular unit stands for but you can define the 
value of epsilon in any energy unit CP2K understands 

E.g. to use kcal/mol, you may define

EPSILON [kcalmol] 1.0



tiistai 12. joulukuuta 2017 20.02.05 UTC+2 Bartholomeo Pietzu kirjoitti:
> Hello dear CP2k Users,
> I have a problem with the energy units in CP2k. According to the manual 
> the epsilon in CP2K is given as "K_e" unit.
> What is "K_e"? I never heard of it. The only thing I found is the coulomb 
> constant, but this is not a valid epsilon, as the units should be equal to 
> kcal/mol.
> Greetings

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