WRIT
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.
INPUT
OUTPUT
COMM First change the methyl into benzyl
CHNG 5 6 10 0 0
COMM Now write this structure
WRIT
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
WRIT
COMM And again...
ROTA 5 6 120.0
COMM The final WRIT is implicit
Acca and Acca documentation:
© 1996,1997 J M Goodman, Cambridge.
Acca documentation may not be copied
without the written permission of the author.
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