[gmx-users] Re: what is sigma in gromacs? the radius of a sphere or the diameter of a sphere?
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?
View this message in context: http://gromacs.5086.x6.nabble.com/what-is-sigma-in-gromacs-the-radius-of-a-sphere-or-the-diameter-of-a-sphere-tp5010517p5010523.html
Sent from the GROMACS Users Forum mailing list archive at Nabble.com.
More information about the gromacs.org_gmx-users