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Free energy perturbation slow growth

The primary methods for calculating free energies—free energy perturbation (FEP), thermodynamic integration (TI), and slow growth (SG)—have been extensively described in the literature. -s Since the FEP method is used in most of the calculations cited in this review, the theoretical basis of the methodology is described in this section. [Pg.219]

DCE = 1,2-dichloroethane FEP = free energy perturbation pmf = potential of mean force QM = quantum mechanics SG = slow growth THF = tetrahydrofuran TI = thermodynamic integration. [Pg.1061]

See other pages where Free energy perturbation slow growth is mentioned: [Pg.195]    [Pg.159]    [Pg.159]    [Pg.764]    [Pg.218]    [Pg.515]    [Pg.403]    [Pg.103]    [Pg.6]    [Pg.99]    [Pg.99]    [Pg.515]    [Pg.564]    [Pg.236]    [Pg.639]    [Pg.1079]   
See also in sourсe #XX -- [ Pg.2 , Pg.1040 ]



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Free energy perturbation

Perturbation energy

Perturbed energy

Slow-growth

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