Requests for Tutorial & Manual Walk-Throughs?

My group is currently in the process of producing a US-English manual for Avogadro with a set of tutorials and walk-throughs, suitable for class handouts, websites, etc.

Are there any particular features or tutorials people would like to see?

Thanks,
-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/

yes, how to export 3D data for printing.

On Mon, Feb 10, 2014 at 1:44 PM, Geoffrey Hutchison <
geoff.hutchison@gmail.com> wrote:

My group is currently in the process of producing a US-English manual for
Avogadro with a set of tutorials and walk-throughs, suitable for class
handouts, websites, etc.

Are there any particular features or tutorials people would like to see?

Thanks,
-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/


Androi apps run on BlackBerry 10
Introducing the new BlackBerry 10.2.1 Runtime for Android apps.
Now with support for Jelly Bean, Bluetooth, Mapview and more.
Get your Android app in front of a whole new audience. Start now.

http://pubads.g.doubleclick.net/gampad/clk?id=124407151&iu=/4140/ostg.clktrk


Avogadro-Discuss mailing list
Avogadro-Discuss@lists.sourceforge.net
https://lists.sourceforge.net/lists/listinfo/avogadro-discuss

Dear Geoff,
How to generate electrostatic potential maps would be useful for medicinal applications and also advice on rendering the results using Pov-ray.
Thanks,
Fyaz

From: Andy Engelkemier [mailto:andy.engelkemier@gmail.com]
Sent: 10 February 2014 18:46
To: avogadro-discuss@lists.sourceforge.net
Subject: Re: [Avogadro-Discuss] Requests for Tutorial & Manual Walk-Throughs?

yes, how to export 3D data for printing.

On Mon, Feb 10, 2014 at 1:44 PM, Geoffrey Hutchison <geoff.hutchison@gmail.commailto:geoff.hutchison@gmail.com> wrote:
My group is currently in the process of producing a US-English manual for Avogadro with a set of tutorials and walk-throughs, suitable for class handouts, websites, etc.

Are there any particular features or tutorials people would like to see?

Thanks,
-Geoff


Prof. Geoffrey Hutchison
Department of Chemistry
University of Pittsburgh
tel: (412) 648-0492tel:(412)%20648-0492
email: geoff.hutchison@gmail.commailto:geoffh@pitt.edu
web: http://hutchison.chem.pitt.edu/


Androi apps run on BlackBerry 10
Introducing the new BlackBerry 10.2.1 Runtime for Android apps.
Now with support for Jelly Bean, Bluetooth, Mapview and more.
Get your Android app in front of a whole new audience. Start now.
http://pubads.g.doubleclick.net/gampad/clk?id=124407151&iu=/4140/ostg.clktrk


Avogadro-Discuss mailing list
Avogadro-Discuss@lists.sourceforge.netmailto:Avogadro-Discuss@lists.sourceforge.net
https://lists.sourceforge.net/lists/listinfo/avogadro-discuss


Important Notice: the information in this email and any attachments is for the sole use of the intended recipient(s). If you are not an intended recipient, or a person responsible for delivering it to an intended recipient, you should delete it from your system immediately without disclosing its contents elsewhere and advise the sender by returning the email or by telephoning a number contained in the body of the email. No responsibility is accepted for loss or damage arising from viruses or changes made to this message after it was sent. The views contained in this email are those of the author and not necessarily those of Liverpool John Moores University.

yes, how to export 3D data for printing.

I’m not sure what you want here. Do you want a graphic (e.g., PDF, PNG, etc.) for a laser printer, or do you want 3D data for a 3D printer? The latter sounds cool, but I don’t have access to such a machine to try it out.

Thanks,
-Geoff

3D data for a 3D printer. You don’t really need access to a printer. Just
make sure the software can export to OBJ or STL. It won’t be print ready
anyway because it will need support material. The printing software can
help out with that though. But it needs a solid model to start with. I
assume all your models are solid, or at least each piece is.

I’m guessing the data is there since you’re exporting to PovRay. Just let
me save the geometry, and I’m happy enough. Let me actually save OBJ or STL
(stl format might be easier to code), and a it’s more accessible.
Converting 3D data isn’t quite as simple as converting a jpg to tiff, or
png. Some data is just points, while others define surface directions and
things like that.

If you manage to export a 3D file I’d be happy to test it out for you. I’ve
got enough software at work that I can manage to open Most 3D data formats.

On Mon, Feb 10, 2014 at 2:35 PM, Geoffrey Hutchison <
geoff.hutchison@gmail.com> wrote:

yes, how to export 3D data for printing.

I’m not sure what you want here. Do you want a graphic (e.g., PDF, PNG,
etc.) for a laser printer, or do you want 3D data for a 3D printer? The
latter sounds cool, but I don’t have access to such a machine to try it out.

Thanks,
-Geoff


Androi apps run on BlackBerry 10
Introducing the new BlackBerry 10.2.1 Runtime for Android apps.
Now with support for Jelly Bean, Bluetooth, Mapview and more.
Get your Android app in front of a whole new audience. Start now.

http://pubads.g.doubleclick.net/gampad/clk?id=124407151&iu=/4140/ostg.clktrk


Avogadro-Discuss mailing list
Avogadro-Discuss@lists.sourceforge.net
https://lists.sourceforge.net/lists/listinfo/avogadro-discuss

I’m guessing the data is there since you’re exporting to PovRay. Just let me save the geometry, and I’m happy enough. Let me actually save OBJ or STL (stl format might be easier to code), and a it’s more accessible. Converting 3D data isn’t quite as simple as converting a jpg to tiff, or png. Some data is just points, while others define surface directions and things like that.

That’s more of a feature request, but I appreciate it.

Thanks,
-Geoff

I just figured I was missing something. you export to VRML right now right?

On Mon, Feb 10, 2014 at 3:48 PM, Geoffrey Hutchison <
geoff.hutchison@gmail.com> wrote:

I’m guessing the data is there since you’re exporting to PovRay. Just
let me save the geometry, and I’m happy enough. Let me actually save OBJ or
STL (stl format might be easier to code), and a it’s more accessible.
Converting 3D data isn’t quite as simple as converting a jpg to tiff, or
png. Some data is just points, while others define surface directions and
things like that.

That’s more of a feature request, but I appreciate it.

Thanks,
-Geoff


Android apps run on BlackBerry 10
Introducing the new BlackBerry 10.2.1 Runtime for Android apps.
Now with support for Jelly Bean, Bluetooth, Mapview and more.
Get your Android app in front of a whole new audience. Start now.

http://pubads.g.doubleclick.net/gampad/clk?id=124407151&iu=/4140/ostg.clktrk


Avogadro-Discuss mailing list
Avogadro-Discuss@lists.sourceforge.net
https://lists.sourceforge.net/lists/listinfo/avogadro-discuss

I just figured I was missing something. you export to VRML right now right?

No. That’s been requested, but the only 3D format implemented at the moment is POV-Ray. Other formats would be implemented similarly as “painters.”

-Geoff

How to generate orbitals for simple molecules (benzene, simple alkanes
and alkenes) and display them using Pov Ray. While on this subject, are
there any open molecule projects on line with data required to generate
orbitals?

How to generate orbitals for simple molecules (benzene, simple alkanes
and alkenes) and display them using Pov Ray.

Sure.

While on this subject, are there any open molecule projects on line with data required to generate
orbitals?

Stay tuned. :slight_smile:

Cheers,
-Geoff

On Mon, 2014-02-10 at 13:44 -0500, Geoffrey Hutchison wrote:

My group is currently in the process of producing a US-English manual for Avogadro with a set of tutorials and walk-throughs, suitable for class handouts, websites, etc.

Are there any particular features or tutorials people would like to see?

Thanks,
-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/


Androi apps run on BlackBerry 10
Introducing the new BlackBerry 10.2.1 Runtime for Android apps.
Now with support for Jelly Bean, Bluetooth, Mapview and more.
Get your Android app in front of a whole new audience. Start now.
http://pubads.g.doubleclick.net/gampad/clk?id=124407151&iu=/4140/ostg.clktrk


Avogadro-devel mailing list
Avogadro-devel@lists.sourceforge.net
https://lists.sourceforge.net/lists/listinfo/avogadro-devel

Salutations,

I’d like to see more information on extending avogadro via python
modules. When I was in university, I tried to generate a Avogadro plugin
frontend for a custom cluster workstation setup. The idea was to have
students generate molecules and press a button to submit the job to our
Firefly server. Unfortunately I couldn’t seem to find out how to add a
python module on the window’s build of Avogadro! Documentation on
extending Avogadro via modules would be greatly appreciated.

Regards,
Mark

Mark E. Lee mark@markelee.com

I think this is best served by Avogadro 2 and the integrated support for Molequeue:
http://www.openchemistry.org/OpenChemistry/project/molequeue.html

Avogadro 2 uses Python modules for computational front-ends (e.g., GAMESS, Gaussian, NWChem… potentially Firefly). Molequeue is designed to integrate with remote computing resources.

At the moment, Avo2 is in alpha/beta stage and we hope to have a more complete release in the summer.

Hope that helps,
-Geoff

modules. When I was in university, I tried to generate a Avogadro plugin
frontend for a custom cluster workstation setup. The idea was to have
students generate molecules and press a button to submit the job to our
Firefly server. Unfortunately I couldn’t seem to find out how to add a

On Mon, 2014-02-10 at 14:34 -0500, Geoffrey Hutchison wrote:

I think this is best served by Avogadro 2 and the integrated support for Molequeue:
http://www.openchemistry.org/OpenChemistry/project/molequeue.html

Avogadro 2 uses Python modules for computational front-ends (e.g., GAMESS, Gaussian, NWChem… potentially Firefly). Molequeue is designed to integrate with remote computing resources.

At the moment, Avo2 is in alpha/beta stage and we hope to have a more complete release in the summer.

Hope that helps,
-Geoff

modules. When I was in university, I tried to generate a Avogadro plugin
frontend for a custom cluster workstation setup. The idea was to have
students generate molecules and press a button to submit the job to our
Firefly server. Unfortunately I couldn’t seem to find out how to add a

Salutations,

I’ll be glad to work on the Firefly integration if you need help.

Regards,
Mark

Mark E. Lee mark@markelee.com