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REGION subblocks in QUILD block
The
definition of the different regions should be given in REGION
subblocks of QUILD. Although the program counts the number
of regions itself, it should be regarded good practice to make sure that
the NR_REGIONS keyword
corresponds to the correct number of REGION subblocks.
QUILD
NR_REGIONS 2
REGION 1
1-11
SUBEND
REGION 2
12 14 13 15 16 17 19 18 22 21 20
SUBEND
END
The
order in which the atom numbers are given does not matter, and in order that
the input is easier to make and read, shortcuts are introduced. For instance,
the "1-11" shortcut corresponds to "1 2 3 4 5 6 7 8 9 10 11", etc. Unlike other
multi-level approaches, there is no need to have a shell structure for the
different regions. I.e., the regions can overlap, or be defined as given above
for DNA.
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