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The free-energy profile along a geometric parameter can be scanned by an approximate slow-growth
In this method, the value of is linearly changed
from the value characteristic for the initial state (1) to that for
the final state (2) with a velocity of transformation
The resulting work needed to perform a transformation
can be computed as:
In the limit of infinitesimally small , the work
corresponds to the free-energy difference between the the final and initial state.
In the general case,
is the irreversible work related
to the free energy via Jarzynski's identity :
Note that calculation of the free-energy via eq.(6.32) requires
averaging of the term
over many realizations of the
Detailed description of the simulation protocol that employs Jarzynski's identity
can be found in Ref. .
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