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


From: Axel Arnold
Subject: Re: [ESPResSo-users] Espresso modifications and more....
Date: Tue, 30 Aug 2011 10:12:35 +0200
User-agent: KMail/1.13.5 (Linux/2.6.34.10-0.2-desktop; KDE/4.4.4; x86_64; ; )

On Monday 29 August 2011 23:27:56 Ulf Schiller wrote:
> On 08/29/2011 10:16 PM, Michael Winokur 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

Axel

-- 
JP Dr. Axel Arnold
ICP, Universit├Ąt Stuttgart
Pfaffenwaldring 27
70569 Stuttgart, Germany
Email: address@hidden
Tel: +49 711 685 67609



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