>It is important to study the gradient of the TI calculation. It should be smooth in order for the TI to work properly. For the free leg it should look something like this <br>
<img src="gradients.png" width="%" height="33%" alt="" /></p>

<p>Now, we need to repeat the analysis for the bound leg. You will notice that the equilibration of this simulation is much slower. The computed free energy should be between 1 and 2 kcal/mol (depending on TI or BAR and how much equilibration is removed). </p>This gives a