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> “Alchemical transformations”<br />
Discrepancies between the forward and the reverse<br />
transformations yield the hysteresis of the reaction,<br />
which constitutes a measure of the error in the free <strong>energy</strong><br />
calculation.<br />
If the hysteresis is markedly larger than the estimated<br />
statistical errors, it is usually indicative of ergodicity issues<br />
during the transformations.<br />
Even though the hysteresis is negligible and statistical<br />
errors are small, it does not imply that the calculated<br />
free <strong>energy</strong> difference is accurate, because it can be burdened<br />
with systematic errors, due, for instance, to unsuitable<br />
potential <strong>energy</strong> functions.<br />
Chris Chipot <strong>Free</strong>-<strong>energy</strong> <strong>calculations</strong>
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