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Re: [ESPResSo-users] On Scales

From: Dr. Jens Smiatek
Subject: Re: [ESPResSo-users] On Scales
Date: Fri, 22 Jan 2016 09:53:48 +0100
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Dear Rohit,

Peter is absolutely right. Furthermore you have to consider that an ordinary force field relies on 2-body interaction potentials. Higher order interactions cannot be easily taken into account.. If you are interested in the development of these force fields, you should have a look into embedded atom force fields, for example EAM.
Best regards,

On 01/22/2016 09:47 AM, Peter Košovan wrote:
Dear Rohit,

As already mentioned by Kai, the choice internal unit of length and energy is arbitrary and completely up to you - can be nanometer, kilometer, size of particle 1, or size of particle 2 - physics does not depend on your choice of units. There is no unique "Sigma" and "Epsilon" which you would need to construct from your individual sigmas. Try thinking the other way round: first choose your unit of length, then decide what sigma1, sigma2, sigma3 should be in the given units, and apply your preferred mixing rules to get sigma_12, etc.

With best regards,


On Fri, Jan 22, 2016 at 12:50 AM, Rohit Goswami <address@hidden> wrote:

Are the mixing rules extendable to more than two interactions?
Like in a system of three lj interactions, would
Sigma = (sig1+sig2+sig3)/3
Epsilon = (e1e2e3)^1/2

Also, if the Lorentz-Berthelot mixing rules are used automatically, how are other mixing rules chosen?

Dr. Peter Košovan

Department of Physical and Macromolecular Chemistry
Faculty of Science, Charles University in Prague, Czech Republic

Katedra fyzikální a makromolekulární chemie
Přírodovědecká fakulta Univerzity Karlovy v Praze
Tel. +420221951290
Fax +420224919752

Pokud je tento e-mail součástí obchodního jednání, Přírodovědecká fakulta Univerzity Karlovy v Praze:
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Dr. Jens Smiatek

Institute for Computational Physics
University of Stuttgart
Allmandring 3
70569 Stuttgart

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