[gmx-users]_Energy_difference_-_Gromacs, _Autodock?=

Mark Abraham mark.abraham at anu.edu.au
Tue Jun 19 09:08:43 CEST 2007


> Yes, that was my mistake - PE energy of the whole system is about 65
> thousands kcal/mol. But Protein-Ligand Coul SR energy is in the range of
> 50-100 kcal/mol, so it seems to me to be strange that it's much higher
> than Autodock's predicted value of binding energy.

Is Autodock predicting a binding *free* energy?

Mark




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