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> The perturbation formalism<br />
Probability density function of finding the reference system in a state defined by x<br />
and px:<br />
exp [−βH0(x, px)]<br />
P0(x, px) = <br />
exp [−βH0(x, px)] dx dpx<br />
Substituting in expression of ∆A,<br />
∆A = − 1<br />
β ln<br />
<br />
exp [−β∆H (x, px)] P0(x, px) dx dpx<br />
Fundamental FEP formula for the forward, 0 → 1 transformation:<br />
∆A = − 1<br />
β<br />
ln〈exp [−β∆H (x, px)]〉0<br />
Chris Chipot <strong>Free</strong>-<strong>energy</strong> <strong>calculations</strong>
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