[gmx-users] Re:Ka/Kd

[Justin Lemkul]

On 11/9/12 1:02 PM, lloyd riggs wrote:
> Dear All,
>
> Reguarding a question I asked below.  Does anyone know what the formulei, etc...are for g_sham taking in 2 columns (or 3 with time) and turning it into a density matrix.  Is it just a count, summation on x-y or other?
>

Values are divided into histograms and calculated by dG = -RT ln (P - P0), where 
P0 is the histogram bin with the largest probability such that the value of dG 
is set to zero here and all other values are relative to it.

-Justin

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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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