[gmx-users] Re: Simulation of 2D lattice model
jmsstarlight at gmail.com
Thu Jan 17 19:31:55 CET 2013
so following to that equation the alteration of sigma will affect on
both C6 and C12 ( attractive and repuslive terms). I dont quite
understand how such modifications of the c6 and c12 params will change
vdw radius of atom. I need some example to understand it :(
2013/1/17 Justin Lemkul <jalemkul at vt.edu>:
> On 1/17/13 9:51 AM, James Starlight wrote:
>> 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 A. Lemkul, Ph.D.
> Research Scientist
> Department of Biochemistry
> Virginia Tech
> Blacksburg, VA
> jalemkul[at]vt.edu | (540) 231-9080
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