Bob,
The difficulty I have in selecting molecules in the unit cell is
that I would like to be able to, e.g., select the molecule produced by the
symmetry operation X, 1/2-Y, 1/2+Z and THEN select the one produced by 1+X,
1/2-Y, 1/2+Z, which is the same symmetry operation, just translated +1 in
a. But when I select symop=2, all of the symop=2 molecules (1+X, 1/2-Y,
1/2+Z, X, 3/2-Y, 1/2+Z, X, 1/2-Y, 3/2+Z, etc) are selected. I, maybe, could
select by molecule no., if I knew the relationships between the molecule
nos. and the sym op's (and I am ignoring, for now, the problem of the Jmol
"molecule" not being the same as the "crystallographic molecule", usually
called, BTW, the "asymmetric unit").
Pat Carroll
Chem Dept
U of Penn
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