[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
Hi,
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
angstrom.
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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