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What happens if one of the input structures cannot be processed?

April 26, 2017happens input processed structures

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What happens if one of the input structures cannot be processed?

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Using Normal Mode, if QikProp encounters an irregularity in an input structure, it passes over that structure and makes an entry in the file named jobname.warning. Using Fast Mode, QikProp still makes an entry in the warning file, but also generates the QikProp descriptors based on the structure.