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> Order parameters<br />
48 BOLHUIS ET AL. (2002); E ET AL. (2005); ZHAO ET AL. (2010)<br />
The reaction coordinate is the committor function in<br />
R 3N , defined between 0 and 1. 48<br />
The definition of order parameter ξ : R 3N → R n , with<br />
n small, is reasonable if ξ is essentially decoupled<br />
from the slow manifolds.<br />
The choice of an order parameter, or combination<br />
thereof, unlikely to embrace concerted, collective<br />
movements is prone to yield quasi non-ergodicity<br />
scenarios.<br />
Chris Chipot <strong>Free</strong>-<strong>energy</strong> <strong>calculations</strong>