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tjufyn

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Having re read the manuscript, and noted it is not clear what changes have been made. Either in the response letter or the revised manuscript. As the authors do not appear to have made any effort to provide a detailed line by line list of modifications which  highlight any specific modification and what these changes addresses. In particular it is clear a significant issue remains the delivery of the arguments due to the presentation.  What is clear is the overall appropriateness of approach used for this co-crystal problem, the implication and validity of assumptions made in the paper with regard solution composition and in what way this simulation maps to a phase diagram. In particular the response from the authors to the previous review has not been resolved. What is critical is  the quality and validity of cluster population and geometry within the simulation for molecular complexes. For molecular complexes raman, NMR and UV/IR have provided some insight with regard mode, extent and geometry of these interaction along with the heat of formation and binding constants.   The case presented does not resolve this and what is presented are unqualified assertions within the text on these issues.  Also the changes I fear have raised more questions than answers in regard to this issue.  For this reason this reviewers view is do not publish.
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