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This command takes no arguments. It writes a structure to the output file in its current state. Every command file ends with an implicit WRIT, so there is no need to use this command unless the output file should contain more structures than the input file.

For example, if a methyl group is being replaced by a benzyl group, then it may be best to write out three times as many structures as are read in, corresponding to each hydrogen of the methyl being replaced by a phenyl in turn. The following command file does this, whilst maintaining consistent atom numbering.

COMM First change the methyl into benzyl
CHNG 5 6 10 0 0
COMM Now write this structure
COMM Now rotate the phenyl to the next position
COMM In this example, it is assumed that the atom
COMM numbers 5 and 6 will be in the same place,
COMM but this will not always be the case
ROTA 5 6 120.0
COMM And again...
ROTA 5 6 120.0
COMM The final WRIT is implicit

Acca and Acca documentation: © 1996,1997 J M Goodman, Cambridge.
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department of chemistry University of Cambridge