positive binding energy

[Sorour Hasani]

I used default pbsa.mdp file with the "g_mmpbsa to calculate binding free energy between a small molecule and a protein. the final calculated free energy was still positive. Could you please help me know if I am missing something and if it is normal to get such results?




#Complex Number: 1
===============
SUMMARY
===============


van der Waal energy = -57.337 +/- 0.724 kJ/mol

Electrostattic energy = 57.861 +/- 0.397 kJ/mol

Polar solvation energy = 136.544 +/- 1.763 kJ/mol

SASA energy = -6.935 +/- 0.048 kJ/mol

SAV energy = 0.000 +/- 0.000 kJ/mol

WCA energy = 0.000 +/- 0.000 kJ/mol

Binding energy = 130.181 +/- 1.386 kJ/mol

===============
END
===============

[Nikhil Maroli]

it will be better to read previous discussions in the group.

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