Hi All,
I am modelling a non-polar solvent for amber 1d-rism calculation. With a
set of parameters for sigma and epslon, I got a convergent solution for
this model. But when I compared the solvation free energy of this model
with its experiment data, there is a big difference. And for the radial
distribution function, the result from 1d-rism calculation is far from
all-atom simulation data and experiment data.
Any advice is appreciated!
Best,
Joy
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Received on Thu Sep 01 2016 - 12:30:02 PDT
