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I was trying to perform a JBW simulation but the “sanity” check failed because of large energy differences in the interconversion matrix. What can I do?

April 26, 2017differences energy failed jbw large perform sanity simulation

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I was trying to perform a JBW simulation but the “sanity” check failed because of large energy differences in the interconversion matrix. What can I do?

1 Answer

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You almost certainly need to add more variable degrees of freedom (ITOR’s) to your command file. Looking at the structures in the .out file should give you some clue about what degrees of freedom you need to include. See the MacroModel Technical Manual for much more detail on this. Q8.