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Article ID: 858 - Last Modified:

I'm getting structures from MacroModel that seem to be incorrect, such as nonplanar carbonyls. I have restraints, but they are fairly weak. Is there anything I can do to fix this problem?

The reason for the incorrect structures is that certain terms between fixed and frozen atoms are neglected by default, in the interest of speed. You can add these terms back in by selecting Calculate constrained-atom mutual interactions in the Substructure tab, or by adding DEBG 17 to the .com file.

Keywords: MacroModel, weak restraints, incorrect structures

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