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hmm... in my $CNS_TOPPAR/ion.top, F is defined as Fluorine (CHARge=0.0)
and F-1 as fluoride (CHARge=-1.0). If you edit your ligand topology
file to reflect this, it should work. The mass of the atom and the
anion are the same, of course.
kmj
Frédéric Frénois wrote:
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Could someone tell me how to name a fluorine as an atom in a ligand, for
a refinment file in CNS?
CNS names F for the fluoride ion but there is no information for the
fluorine atom.
Thanks
Frédéric Frénois
________________________
Frédéric Frénois
IBL, Lille
France
e-mail : [EMAIL PROTECTED]
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