Perform minimization from command prompt

General Discussion
1

Hello,

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.

Thank you,
Divya

2

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: geoff.hutchison@gmail.com
web: http://hutchison.chem.pitt.edu/

3

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 geoff.hutchison@gmail.com 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: geoff.hutchison@gmail.com
web: http://hutchison.chem.pitt.edu/

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