Hello,
Thank you. Can you please tell me where I can find some sample avogadro
scripts in python? It could really help me.
Thank you,
Divya
On Thu, Feb 23, 2012 at 9:26 PM, Geoffrey Hutchison <geo...@pitt.edu> wrote:
> I am a new user of Avogadro. I can execute avogadro using batch scripts. I
> wanted to know where i can find syntax of how to perform minimization in
> avogadro from command prompt without using the interface. I also wanted
> where I can find the documentation which has the commands to be used to
> execute avogadro without the interface.
>
>
> Well, you can run many things in Avogadro via Python.
>
> But if you're interested in the minimization and other force field tasks,
> you'll want to directly use Open Babel:
> http://openbabel.org/wiki/Obminimize
>
> http://openbabel.org/docs/dev/Command-line_tools/babel.html#generating-conformers-for-structures
>
> Hope that helps,
> -Geoff
>
>
> ---
> Prof. Geoffrey Hutchison
> Department of Chemistry
> University of Pittsburgh
> tel: (412) 648-0492
> email: geo...@pitt.edu
> web: http://hutchison.chem.pitt.edu/
>
>
>
> ------------------------------------------------------------------------------
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------------------------------------------------------------------------------
Virtualization & Cloud Management Using Capacity Planning
Cloud computing makes use of virtualization - but cloud computing
also focuses on allowing computing to be delivered as a service.
http://www.accelacomm.com/jaw/sfnl/114/51521223/
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