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I just upgraded to a new version of MacroModel and now I am getting different energies for systems I calculated with the older version. What is causing this?

April 26, 2017calculated different energies macromodel Older SYSTEMS upgraded version

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I just upgraded to a new version of MacroModel and now I am getting different energies for systems I calculated with the older version. What is causing this?

1 Answer

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Each new version of BatchMin introduces new parameters and other changes which may affect the absolute and relative energies reported for a given system.