Molecular modeling disordered structures correction

While it is possible to use neutron scattering results to appraise and refine MD simulations, molecular dynamics can also be used as a heuristic test to yield the non-intuitive relationship between structures of aqueous solutions and the experimental results those structures would produce, and hence allow interpretation of the NDIS results. In this role the physical validity of the MD used to generate a three-dimensional structure is largely a secondary concern, as the significant test of this method is the comparison of the neutron scattering result to the formally correct mathematical prediction of the experimental result from the disordered structure produced by the modelling. 

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