Free-energy calculations - Theoretical Biophysics Group

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