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From: | Ulf Schiller |
Subject: | Re: [ESPResSo-users] Espresso modifications and more.... |
Date: | Tue, 30 Aug 2011 10:56:28 +0200 |
User-agent: | Mozilla/5.0 (X11; U; Linux i686 (x86_64); en-US; rv:1.9.2.9) Gecko/20100915 Lightning/1.0b2 Thunderbird/3.1.4 |
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 Jülich, Germany Fax: +49 2461 61-2850
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