Hi Folks,
A quick question - is there any way to freeze atoms during a minimization or
conformation search e.g., obconformer routine?
I know Avogadro can do it but I couldn't find if there was a command line flag
or something in the mol file that I should set to do this.
Regards,
Graham Ball
++++++++++++++++++++++++++++++++++++++
Graham E. Ball
School of Chemistry
University of New South Wales
Sydney 2052
AUSTRALIA
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