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BUNYIP
: Search for Additional Symmetry
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radii
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set radius for atom types |
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assume
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assume atom types correct |
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search
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limit search to symmetry type |
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complx
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define moleculat cluster |
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remove
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define atom label or atom type not to
beincluded in search |
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align
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atom labels to be forced to be on the
symmetryelement |
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BUNYIP
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Option
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Code
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Arg
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Def
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coordinates used in search |
clust
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cluster coordinates |
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input
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use input coordinates |
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print the midpoint table |
midpt
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set search tolerance |
tolc
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f
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0.5A
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allow n sites outside tolerance |
allow
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n
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0
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co-linearity/centricity threshold |
close
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t
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0.25A
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quick search |
fast
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n
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n
atom matches |
10
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radii
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1 |
atom-type code |
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2 |
atomic radius |
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3- |
repeat as above |
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assume
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1- |
atom types assumed correct in symm
search |
all except
H
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search
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Option
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Code
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limit search to |
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centre
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inversion centre |
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axis
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rotor or screw |
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plane
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mirror or glide |
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complx
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1-2 |
pairs of atom labels of sites connecting a
molecular complex |
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3- |
atom label pairs for additional
clusters |
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remove
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1- |
atom label, or atom-type code of atoms
excluded from the search |
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align
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1- |
labels of sites forced to exist on a
symmetry element (e.g. site on the mirror
plane) |
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