[gmx-users] Re: Solvation Free Energy calculation (g_bar)

Daniel dassarf at yahoo.com.br
Mon Jun 18 21:05:49 CEST 2012

Hi Justin,

Thank you for your reply. I see what you mean, but the problem is when I use
the approach you mentioned (adding the DGs) my result is far from the
experimental one, whereas when I choose the first one (which violate the
Second law) my result is quite good, except for the error estimation and the
warning, It seems that it makes an important difference the way the g_bar is
applied, considering my simulations are right. 
Now I'm trying to increase the number of lambdas in the region where the
Second law has been violated in an attempt to solve this issue, Anyway, I'm
stil not sure if my procedure is correct and why I'm getting such a
difference when applying the g_bar in these two ways.


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