Isn’t that you need define “rotatable” first? A rotational barrier below a 
limit? Then you need define it is a rigid rotation or relaxed rotation, at what 
computational level…

I  don’t think this is what Avogadro should consider, but you can do it by 
yourself.

 

James Mao

---------------------------------------

Postdoctoral Research Associate

1207 Chevron Science Center,

Department of Chemistry,

University of Pittsburgh

 

From: Maxwell Wesley Terban [mailto:mwt2...@columbia.edu] 
Sent: Tuesday, September 16, 2014 3:16 AM
To: avogadro-discuss@lists.sourceforge.net
Subject: [Avogadro-Discuss] How to calculate rotateable bonds?

 

Hi,

I am wondering how Avogadro computes rotateable bonds in a molecule. I want to 
write my own code in python to do something similar in which I would input a 
molecular structure and then the program would categorize and print out which 
bonds in the structure are rotateable.

Thanks,
Max

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