On 1/17/13 9:51 AM, James Starlight wrote:
Bogdan,
It's not clear for me how I could change sigma with fixed epsilon in
case of using (A/R)^12-(A/R)^6 form of LJ. In that case sigma and
epsion depends both on A and B so changing A or B we will influence
both sigma and epsilon.
From manual section 5.3.2, equation 5.1 (also available on Wikipedia and
wherever else you might Google):
C6 = 4 * epsilon * sigma^6
C12 = 4 * epsilon * sigma^12
It's therefore very easy to recalculate C6 and C12 simply by altering sigma, not
that I advocate for doing so in a general sense. But that's how you'd do it.
-Justin
--
========================================
Justin A. Lemkul, Ph.D.
Research Scientist
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
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