Re: [ESPResSo-users] Espresso modifications and more....

[Olaf Lenz]

On 08/30/2011 10:12 AM, Axel Arnold wrote:
>>> 3. And about converting time steps to seconds?
>> 
>> t = sqrt(m*a^2/e) where m, a, e, t are mass, length, energy and
>> time units, respectively.
> 
> Just in case:
> 
> - m here means the base mass. All particle masses are given in
> multiples of m; if you do not specify any masses, then the mass of a
> particle is equal to m. - a is also the base length unit. In case
> your LJ-definition has parameter sigma=1, then a corresponds to the
> position where the potential is zero. Alternatively, you can say that
> a=pow(2,-1/6)* the minimum of the LJ potential. - same for e: if your
> LJ-epsilon=1, then e is the depth of the minimum of the LJ potential

...and now let's put this into the UG!

Olaf

-- 
Dr. rer. nat. Olaf Lenz
Institut für Computerphysik, Pfaffenwaldring 27, D-70569 Stuttgart
Phone: +49-711-685-63607

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