Re: [ESPResSo-users] On Scales

[Peter Košovan]

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,

peter

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

www.natur.cuni.cz/chemistry/fyzchem/
Tel. +420221951290

Fax +420224919752

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