Monte Carlo inverse

Those Warren-Cowley parameters have been determined in situ above the order-disorder transition temperature by diffuse neutron scattering. From these experimentally determined static correlations, the first nine effective pair interactions have been deduced using inverse Monte Carlo simulations. 

In structure matching methods, potentials between the CG sites are determined by fitting structural properties, typically radial distribution functions (RDF), obtained from MD employing the CG potential (CG-MD), to those of the original atomistic system. This is often achieved by either of two closely related methods, Inverse Monte Carlo [12-15] and Boltzmann Inversion [5, 16-22], Both of these methods refine the CG potentials iteratively such that the RDF obtained from the CG-MD approaches the corresponding RDF from an atomistic MD simulation. 

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

Almarza, N. G. Lomba, E., Determination of the interaction potential from the pair distribution function an inverse Monte Carlo technique, Phys. Rev. E 2003, 68, 011202... 

Lyubartsev has also developed a multiscale parameterisation method that has been used to systematically build a CG model of a DMPC bilayer. Lyubartsev uses an inverse Monte Carlo method to generate the CG parameters from an underlying atomistic simulation. The atomistic simulation trajectory is analysed to generate the radial distribution functions (RDFs) for the CG bead model. These RDFs can be converted into pairwise interaction potentials between the beads. The... 

RDFs calculated from a CG simulation using these initial interaction potentials differ from those calculated from the atomistic simulation. An inverse Monte Carlo algorithm is therefore used to iteratively refine these interaction potentials by correcting them by the difference between the CG and atomistic RDFs. This is essentially the same method that was used by Shelley et al to derive the parameters between the CG lipid head group particles, and is also similar to the Boltzmann inversion method, " which also uses an iterative procedure that uses RDFs measured from atomistic simulations to derive CG interaction potentials. Lyubartsev has used this method to fully parameterize his own CG model of DMPC. 

Inverse Monte Carlo approaches have also been used to extract information from single-crystal diffuse scattering data. For example, effective pair interactions were extracted from vanadium hydride, an important potential hydrogen... 

M. Oguma and J. R. Howell, Solution of T vo-Dimensional Blackbody Inverse Radiation by an Inverse Monte Carlo Method, Proc. 4th ASMEIJSME Joint Symposium, Maui, March, 1995. 

Fig. 10.64 Optical properties of human gray matter determined in vitro with an integrating-sphere setup and an inverse Monte Carlo technique [1570]...

Jain, S., Garde, S., and Kumar, S.K. (2006) Do inverse Monte Carlo algorithms yield thermodynamically consistent interaction potentials Ind. Eng. Chem. Res., 45, 5614—5618. 

Fig. 3. Mass transport coefficient -D(T), Eq. (1), in units of inverse Monte Carlo time.

IMC inverse Monte Carlo (method) gSR muon spin relaxation... 

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