Does this function stop working? It used to work fine, but when I tried it in
these two days, I got nothing. No error, no warning, and no result.
From: Geoffrey Hutchison [mailto:geoff.hutchi...@gmail.com]
Sent: Wednesday, March 2, 2016 3:37 PM
To: avogadro-discuss@lists.sourceforge.net
Subject: Re: [Avogadro-Discuss] (no subject)
If I build a molecule from “File” > “Import” > “Fetch by chemical name…”, how
exactly is the molecule built?
The structure is fetched via the NIH molecular resolver:
https://cactus.nci.nih.gov/chemical/structure
How much can I trust the bond angle or bond length building this way?
Personally, I'd highly suggest using force field minimization. In principal,
the molecular geometries are built from CORINA, a package that uses crystal
structure geometries. But I don't think I'd draw any conclusions other than
"it's probably a reasonable starting geometry"
-Geoff
---
Prof. Geoffrey Hutchison
Department of Chemistry
University of Pittsburgh
tel: (412) 648-0492
email: geo...@pitt.edu <mailto:geo...@pitt.edu>
web: http://hutchison.chem.pitt.edu/
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