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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