Free-energy calculations - Theoretical Biophysics Group

Reaction coordinate–based free-energy calculations A vector field approach
Procedure to move and transform vi(ξ) into vi(ξ+δξ).
It converts a grid of points in the old slab into another
grid of points in the new slab. In continuous space,
this is tantamount to:
For a small projection:
ξ[P(x; δξ)] = ξ(x) + δξ
P(x; δξ) = x + δξ V(x)
V = (v T 1 , . . . )T is an arbitrarily chosen vector field of
R 3N → R 3N , which verifies:
vi · ∇xξj = δij
∀i, j
Chris Chipot Free-energy calculations