Author Topic: 3d viewer  (Read 4272 times)

0 Members and 1 Guest are viewing this topic.

Offline jdgayles16

  • QuantumATK Guru
  • ****
  • Posts: 108
  • Reputation: 0
    • View Profile
3d viewer
« on: October 21, 2010, 21:17 »
I want to plot few atoms as ball and stick  and the rest of my atoms i want to just plot the bonds. All the atoms are in the central I want to pick and choose which one are plotted and a certain way. Can VNL do this? if not does anyone know a program that can?

Jacob

Offline Anders Blom

  • QuantumATK Staff
  • Supreme QuantumATK Wizard
  • *****
  • Posts: 5576
  • Country: dk
  • Reputation: 96
    • View Profile
    • QuantumATK at Synopsys
Re: 3d viewer
« Reply #1 on: October 21, 2010, 22:48 »
Soon (11.2) VNL will at least have bonds. We'll see how configurable we can make in the first iteration, but it is interesting to hear user input like this, how you want it to work.

JMol is very configurable, at least if you don't mind doing a bit of simple scripting in their macro language. I have even used it to make plots where the bonds have a radius proportional to the Mulliken overlap population (sort of a measure of the bond strength). You can easily choose which bonds should be displayed, and set the radius etc of each one individually.

The official JMol macro language is documented at http://chemapps.stolaf.edu/jmol/docs/, but it's a bit hard to penetrate. The important thing is to check out the examples (drop-down at the top of the page).

I think we can do a better job at making it user-intuitive, their menu system etc is quite messy. But it will take us some time to implement all their functionality, they really can do a lot!

Offline jdgayles16

  • QuantumATK Guru
  • ****
  • Posts: 108
  • Reputation: 0
    • View Profile
Re: 3d viewer
« Reply #2 on: October 22, 2010, 03:59 »
Thanks I was able to do it with vmd.

Do you know when 11.2 is coming? also will it be possible to plot the real and imaginary of the bloch separately and LDOS.

Jacob

Offline Anders Blom

  • QuantumATK Staff
  • Supreme QuantumATK Wizard
  • *****
  • Posts: 5576
  • Country: dk
  • Reputation: 96
    • View Profile
    • QuantumATK at Synopsys
Re: 3d viewer
« Reply #3 on: October 22, 2010, 09:43 »
In February 2011, as one can guess from the version number ;) (There will be some previews before that, but I can't say which one will have which functionality at this point.)

LDOS is on the to-do list for 11.2, yes, and I'll file a request for the Bloch function thing; that's new, we didn't have that in 2008.10 either, as I recall, so it's a good idea!