Re: [Avogadro-Discuss] (no subject)

2016-03-02 Thread Geoffrey Hutchison
> 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
web: http://hutchison.chem.pitt.edu/--
Site24x7 APM Insight: Get Deep Visibility into Application Performance
APM + Mobile APM + RUM: Monitor 3 App instances at just $35/Month
Monitor end-to-end web transactions and take corrective actions now
Troubleshoot faster and improve end-user experience. Signup Now!
http://pubads.g.doubleclick.net/gampad/clk?id=272487151=/4140___
Avogadro-Discuss mailing list
Avogadro-Discuss@lists.sourceforge.net
https://lists.sourceforge.net/lists/listinfo/avogadro-discuss


[Avogadro-Discuss] (no subject)

2016-03-02 Thread Michael Morgan
Dear Avogadro users,

 

If I build a molecule from "File" > "Import" > "Fetch by chemical name.",
how exactly is the molecule built? How much can I trust  
the bond angle or bond length building this way?

 

Thank you very much.

 

Best regards,

Michael

--
Site24x7 APM Insight: Get Deep Visibility into Application Performance
APM + Mobile APM + RUM: Monitor 3 App instances at just $35/Month
Monitor end-to-end web transactions and take corrective actions now
Troubleshoot faster and improve end-user experience. Signup Now!
http://pubads.g.doubleclick.net/gampad/clk?id=272487151=/4140___
Avogadro-Discuss mailing list
Avogadro-Discuss@lists.sourceforge.net
https://lists.sourceforge.net/lists/listinfo/avogadro-discuss