Gmx sasa and calculating solvation free energy

User discussions
1

Hello,

I used gmx sasa to calculate solvent accessible surface areas and solvation free energy.
gmx sasa -f md.xtc -s md.tpr -o area.xvg -odg dgsolv.xvg
The results show that the free energy of solvation is positive. I saw in some previous researches that the free energy of solvation is positive as well. Does it make sense? Shouldn’t it be negative in order to be spontaneous؟

Thank you.

2

That depends on whether the molecule concerned in (mainly) hydrophilic or hydrophobic.