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Iterative Boltzmann inversion

Both the inverse Monte Carlo and iterative Boltzmann inversion methods are semi-automatic since the radial distribution function needs to be re-evaluated at... [Pg.198]

Development of a Coarse-Grained Water Forcefield via Multistate Iterative Boltzmann Inversion... [Pg.37]

Moore, T.C., lacovella, C.R., McCabe, C. Derivation of coarse-grained potentials via multistate iterative Boltzmann inversion. J. Chem. Phys. 140, 224104 (2014)... [Pg.51]

Bayramoglu, B., Faller, R. Coarse-grained modeling of polystyrene in various environments by iterative Boltzmann inversion. Macromolecules 45, 9205-9219 (2012)... [Pg.51]

Concerning the secrnid option to generate numerically a tabulated potential that closely reproduces a given melt structure, the iterative Boltzmann inversion (IBl) method [29,41, 51, 52] has been developed. [Pg.305]

Fig. 3 Chemical structure of P3 H I and Cgo with definition of CG beads l ). Right panels show selected CG nonbonded potentials betwetai CG sites dashed line), obtained through iterative Boltzmann inversion. The atomistic target radial distributirai functions solid line) and its CG analogous dotted line) are indistinguishable rai the figure scale. Reprinted with pcainission from [38]. Copyright 2010 American Chemical Society... Fig. 3 Chemical structure of P3 H I and Cgo with definition of CG beads l ). Right panels show selected CG nonbonded potentials betwetai CG sites dashed line), obtained through iterative Boltzmann inversion. The atomistic target radial distributirai functions solid line) and its CG analogous dotted line) are indistinguishable rai the figure scale. Reprinted with pcainission from [38]. Copyright 2010 American Chemical Society...
Iterative Boltzmann Inversion Coarse Graining (IBICG). IBICG method was introduced and successfully applied to macromolecules by Kremer et and Muller-Plathe et jjjg method consists of steps like... [Pg.95]

This expression is referred to as Boltzmann inversion, and it is the starting point to build several CG potentials. The main issue related to this approach is that the statistical distributions of different CG parameters are not uncorrelated. Therefore, it is not possible to use additive potential of mean forces derived tout-court from the Boltzmann inversion for the different variables of interest to build a CG potential without introducing significant bias. Separation oigenuine contributions from spurious one can be rigorously obtained by the iterative Boltzmann inversion procedure as introduced by Reith et al In this protocol, one starts from an initial potential of mean function Ui, which will generate a probability distribution for the parameter equal to i(9- The potential is then iteratively corrected according to the formula ... [Pg.18]

Bayramoglu, B. and Faller, R. Modeling of polystyrene under confinement Exploring the limits of iterative Boltzmann inversion. Macromolecules, 46, 7957-7976, 2013. [Pg.621]

See other pages where Iterative Boltzmann inversion is mentioned: [Pg.88]    [Pg.37]    [Pg.38]    [Pg.39]    [Pg.40]    [Pg.268]    [Pg.305]    [Pg.446]    [Pg.97]    [Pg.97]    [Pg.349]    [Pg.147]    [Pg.18]    [Pg.34]   
See also in sourсe #XX -- [ Pg.305 ]



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