Free-energy calculations - Theoretical Biophysics Group

Good practices Free-energy perturbation calculations
1 All free-energy calculations should be accompanied
by an error estimate. A distinction between
statistical and systematic error ought to be made.
2 Since the reliability of free-energy estimates depends
on the overlap between P0(∆U) and
P1(∆U), these distributions should be monitored
to assess the degree of overlap.
3 Stratification provides an effective, general
method for reducing the variance and improving
overlap at each stage.
4 Combining forward and backward simulations
using, for instance, the BAR estimator is strongly
recommended.
Chris Chipot Free-energy calculations