[gmx-users] Re:Ka/Kd

Justin Lemkul jalemkul at vt.edu
Fri Nov 9 20:44:31 CET 2012

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 A. Lemkul, Ph.D.
Research Scientist
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080


More information about the gromacs.org_gmx-users mailing list