Freezing atoms during molecular mechanics?

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Freezing atoms during molecular mechanics?

Graham Ball

Hi,

 

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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