Empirical Potential Structure Refinement

3D modelling for molecular liquids and other disordered systems

Flow diagram for EPSR

Flow diagram for EPSR
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EPSR addresses the problem of calculating a three-dimensional structure exploiting the information contained in diffraction data.

What is EPSR?

EPSR is a computational technique addressing the problem of calculating a three-dimensional structure exploiting the information contained in diffraction data.

EPSR iterates a direct Monte Carlo simulation of a molecular system, correcting the pair interaction potential between molecules at each stage of the iteration by comparison with the diffraction data sets. (see attached flow diagram to the right of this page)

Download EPSR

To download the latest version of the EPSR software please use this link: www.facebook.com/disord.matt

 

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