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   ADDA

ADDA

ADDA a b c d

This command must be followed by four integers. The integers are atom numbers. A new atom, of type 3, will be added at the centre of the atoms listed, and at the end of the MacroModel data file. The type of this atom can then be changed using the CATM command.

Atom numbers of zero will be ignored in calculating the position of the new atom, unless the first atom number listed is zero, in which case the average of position of all the atoms in the molecule is used.



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department of chemistry University of Cambridge