On 8/15/13 8:58 AM, grita wrote:
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?
It's still not entirely clear. Is the value of the LJ potential zero when the
two spheres are at a 5-A separation? If it is, then that's the value of sigma.
If the 5-A separation defines the energy minimum for the interaction between
the two particles, then that's not sigma, the 5 A value would be r_m, from which
sigma can be calculated. None of this guarantees that the spheres will not
overlap, given the form of the LJ potential.
-Justin
--
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Justin A. Lemkul, Ph.D.
Postdoctoral Fellow
Department of Pharmaceutical Sciences
School of Pharmacy
Health Sciences Facility II, Room 601
University of Maryland, Baltimore
20 Penn St.
Baltimore, MD 21201
jalem...@outerbanks.umaryland.edu | (410) 706-7441
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