[gmx-users] Re: what is sigma in gromacs? the radius of a sphere or the diameter of a sphere?

grita cemilyigit at arcor.de
Thu Aug 15 14:58:36 CEST 2013


with "interaction diameter" I mean the following:

I have two spheres with a radii of 2.5 angstrom.
The spheres should not overlap.

>From that, I derive my 'interaction diameter'/'interaction distance' 5

Now, the 5 angstroms should be the \sigma in the following formulas

> c^6 = 4 \epsilon \sigma^6
> c^12 = 4 \epsilon \sigma^12 

Is it so?

Best, grita

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