Free-energy calculations - Theoretical Biophysics Group
Free-energy calculations - Theoretical Biophysics Group
Free-energy calculations - Theoretical Biophysics Group
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Reaction coordinate–based free-<strong>energy</strong> <strong>calculations</strong> The algorithm<br />
52 DARVE, POHORILLE (2001); HÉNIN, CHIPOT (2004); CHIPOT,<br />
HÉNIN (2005)<br />
53 LELIÈVRE ET AL. (2007)<br />
Accrue the instantaneous force exerted<br />
along ξ in bins of finite size, δξ, and provide<br />
an estimate of dA(ξ)/dξ.<br />
The biasing force, − <br />
Fξ ∇ξ, is applied af-<br />
ξ<br />
ter a user-defined number of steps.<br />
ABF erases the roughness of the free <strong>energy</strong><br />
surface along ξ.<br />
The system is in principle driven only by<br />
its self–diffusion properties, granted that<br />
ξ is essentially decoupled from the slow<br />
manifolds. 52<br />
ABF formally converges. 53<br />
Chris Chipot <strong>Free</strong>-<strong>energy</strong> <strong>calculations</strong>