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 />
Difference in the Helmholtz free <strong>energy</strong> between the target and the reference systems:<br />
Partition function:<br />
Q = 1<br />
h 3N N!<br />
∆A = − 1<br />
β<br />
<br />
Combining the expressions of ∆A and Q,<br />
∆A = − 1<br />
β ln<br />
= − 1<br />
β ln<br />
<br />
<br />
<br />
ln Q1<br />
Q0<br />
exp [−βH (x, px)] dx dpx<br />
exp [−βH1(x, px)] dx dpx<br />
exp [−βH0(x, px)] dx dpx<br />
exp [−β∆H (x, px)] exp [−βH0(x, px)] dx dpx<br />
<br />
exp [−βH0(x, px)] dx dpx<br />
Chris Chipot <strong>Free</strong>-<strong>energy</strong> <strong>calculations</strong>
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