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Configuration-space sampling, free energy

Wood, R. H. Muhlbauer, W. C. F. Thompson, P. T., Systematic errors in free energy perturbation calculations due to a finite sample of configuration space. Sample-size hysteresis, J. Phys. Chem. 1991, 95, 6670-6675... [Pg.196]

When calculating free energies, one generates, either by molecular dynamics or MC, configuration space samples distributed according to a probability distribution function (e.g., the Boltzmann distribution in the case of the Helmholtz free energy). [Pg.279]

R. H. Wood, W. C. F. Muhlbauer, and P. T. Thompson, ]. Phys. Chem., 95, 6670 (1991). Systematic Errors in Free Energy Perturbation Calculations Due to a Finite Sample of Configuration Space Sample-Size Hysteresis. [Pg.125]

Finding the best estimate of the free energy difference between two canonical ensembles on the same configurational space, for which finite samples are available, is a nontrivial problem. Charles Bennett [11] addressed this problem by developing the acceptance ratio estimator, which corresponds to the minimum statistical... [Pg.3]

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Configuration space

Configuration space, sampling

Configurational energy

Configurational sampling

Configurational space

Energy configuration

Energy space

Free samples

Sample configuration