From: John Stone (
Date: Wed Jun 10 2009 - 11:12:17 CDT


On Wed, Jun 10, 2009 at 05:09:03PM +0200, Ondrej Marsalek wrote:
> Not as a file format. I have a single cube file for each frame. Or for
> each tenth frame, or something similar. I perform interpolation when needed.
> I think the file format can easily be abstracted.

Yes, that doesn't sound like much of a problem. I just asked because
having a practical use case up-front is a good way to begin implementing
and testing a new feature.

> The new thing in VMD for this should IMHO be the ability to assign a
> volumetric data set to each frame of a molecule and the ability to
> delete the data.

Yes, the volumetric data handling in VMD will be extended and improved
substantially in the next several months, it has been on the TODO list
for a long time, but we wanted to wait on beginning the redesign of
some of these pieces of code until we had a better idea how they would
fit with GPU acceleration via CUDA or OpenCL. I think I'm ready to begin
on some of this after VMD 1.8.7 is released.

  John Stone

NIH Resource for Macromolecular Modeling and Bioinformatics
Beckman Institute for Advanced Science and Technology
University of Illinois, 405 N. Mathews Ave, Urbana, IL 61801
Email:                 Phone: 217-244-3349
  WWW:      Fax: 217-244-6078