cp2k lennard jones units

[Matt W]

Think that K_e is an energy in Kelvin. The underscore indicates it is 
really an energy.

   ! [a.u.] -> [K]
   REAL(KIND=dp), PARAMETER :: kelvin = joule/boltzmann

On Tuesday, December 12, 2017 at 8:23:27 PM UTC, Nico Holmberg wrote:
>
> Hi,
>
> I don't know what that particular unit stands for but you can define the 
> value of epsilon in any energy unit CP2K understands 
> <https://manual.cp2k.org/trunk/units.html>. 
>
> E.g. to use kcal/mol, you may define
>
> EPSILON [kcalmol] 1.0
>
>
> BR,
>
> Nico
>
> 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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