Free-energy calculations - Theoretical Biophysics Group
Free-energy calculations - Theoretical Biophysics Group
Free-energy calculations - Theoretical Biophysics Group
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<strong>Free</strong>-<strong>energy</strong> perturbation <strong>calculations</strong> Improving the efficiency of FEP <strong>calculations</strong><br />
This is tantamount to calculating<br />
1 + exp[β(∆Ui,i+1 − C)] −1 <br />
exp(−β∆Ai,i+1) = <br />
i<br />
{1 + exp[−β(∆Ui,i+1 − C)]} −1<br />
i+1<br />
× exp(−βC)<br />
C is a constant that determines the position of the additional<br />
intermediate,<br />
C = ∆Ai,i+1 + 1 ni<br />
ln<br />
β ni+1<br />
C cannot be accessed directly because it involves the<br />
unknown value of ∆Ai,i+1. Instead, the equations for<br />
exp(−β∆Ai,i+1) and C are solved iteratively at a post–<br />
processing stage.<br />
Chris Chipot <strong>Free</strong>-<strong>energy</strong> <strong>calculations</strong>