VMD-L Mailing List

From: Avell Diroll (avelldiroll_at_yahoo.fr)
Date: Thu Mar 29 2007 - 11:59:01 CDT

John Stone wrote:
> Hi,
> As you've already noticed, the current implementation of the Mouse->Move
> feature doesn't affect volumetric maps loaded into a molecule. I agree
> that Mouse->Move->Molecule should be changed to affect the contained
> volume data as well. I'll add this to the TODO list and let you know
> when I have something for you.

Thanks a lot.

> In the mean time, a cheap sleazy way of
> getting what you want is to toggle the other molecules "fixed" (double
> clicking the "F" in the molecule status line in the main VMD menu)
> and then translate/orient the molecule as you see fit. This will not
> change the atom coordinates or map coordinates however, so it isn't a
> complete solution if you want to edit the map and save it back out.

Thanks, but I tried that already, and I need to save the atom
coordinates after the orientation, the "Fixing" in great to produce
rendering scenes, but I was using VMD to prepare a molecular dynamic.

I think I will calculate the translation/rotation applied to the
molecule when adjusting its position and modify the volumetric data
accordingly, that way I will just have to load the modified data instead
of moving it.

>
> We are planning to make a large number of improvements to the manipulation
> of volumetric datasets in VMD, subsequent to 1.8.6. Between GPU acceleration
> of some of the computationally demanding map processing routines and
> various representation, GUI, and scripting updates, I expect that these
> updates will be quite an improvement over what we have presently,
> and will address most of the things people have been asking for recently.

Sounds really nice,
Thanks for your help

Cheers,

  Julien