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


From: Ulf Schiller
Subject: Re: [ESPResSo-users] Espresso modifications and more....
Date: Tue, 30 Aug 2011 10:56:28 +0200
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On 08/30/2011 10:45 AM, Olaf Lenz wrote:
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!

A reference to e.g. Frenkel/Smit should be enough.

Ulf

--
Dr. Ulf D. Schiller                        Building 04.16, Room 3006
Institute of Complex Systems (ICS-2)       Phone:   +49 2461 61-6144
Forschungszentrum J├╝lich, Germany          Fax:     +49 2461 61-2850

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