[Kalzium] About Molecular Viewer

[Benoît Jacob]

Hi Leandro,

Thanks for the kind words! Most of the credit goes to Marcus Hanwell and the 
rest of the Avogadro team.

Are you talking of KDE 4.0 or 4.1 (current development version?)

Kalzium in KDE 4.0 didn't allow to edit/create molecules. This is changing in 
KDE 4.1, of which you can already try the beta.

In 4.1, on the left hand side of the Molecular Editor dialog, you have three 
tabs: Display, Edit, Measure. Just click on the Edit tab. Then the mouse 
behavior changes so that when you click inside the OpenGL view, it creates an 
atom. By dragging the mouse you then create a bond. You can then click 
on "optimize" to have the molecule automatically shape realistically.

If you are serious about these things for your studies, I would recommend that 
you check out Avogadro. It is the project which develops the library that 
Kalzium then uses for 3D stuff. The two teams intersect a lot.

The standalone Avogadro application is like a much more powerful version of 
the 3D Molecular editor of Kalzium 4.1. 

http://avogadro.openmolecules.net/

Cheers,
Benoit

On Sunday 01 June 2008 21:54:10 Leandro Boscariol wrote:
> Hi!
>
> I'm new at this list and I would like to ask a question, if you don't mind.
>
> But before that, just want congratulate for the good job, its really nice!
>
> Well, how do you draw the atoms of the molecule loaded by the Molecular
> Viewer? Its just using the pre known coordinates that are in the file
> loaded?
>
> I'm thinking about it and sound me a bit obvious that you don't calculate
> it.
>
> So, I'm asking this because I'm working on a project for conclude my
> graduation in Computer Science at University where I'll have to draw the
> molecule and calculate the energy's minimum for the bonds, angle bending,
> torsions and non-bonded interactions.
>
> My point is, what's the way that the rotation and translation are done if
> there is some using OpenGL and, also about the transformations, its used a
> global or a local coordinate system?
>
> Well, thanks for your attention and keep doing the good work.


-------------- next part --------------
A non-text attachment was scrubbed...
Name: not available
Type: application/pgp-signature
Size: 189 bytes
Desc: This is a digitally signed message part.
Url : http://mail.kde.org/pipermail/kalzium/attachments/20080602/8084fd3e/attachment.pgp