[gmx-users]D Gsol from g_sas calculation

limei zhang limei_z at hotmail.com
Wed Jul 16 23:26:10 CEST 2008

Hi to all,

I did surface calculation on a protein either with or without Cu-binding, 
using g_sas with exactly the same parameter setting. For the delta solvation 
energy from the output file (the the 5th column in the output file with a 
label of D Gsol), non-Cu bound protein gives all 0, but the Cu-protein gives 
values from 0- 4 KJ/mol/nm^2. Could anyone tell me how the delta solvation 
free energy is calculated?  Particularly, what is the delta solvation free 
energy relative to?

Thanks very much,


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