VMD-L Mailing List

From: John Stone (johns_at_ks.uiuc.edu)
Date: Tue May 18 2004 - 00:58:22 CDT

Axel,
  Your tutorial page is getting quite impressive!
Anyone who hasn't seen it already ought to have a look at what Axel
has been doing with VMD over the last several months, very nice work:
  http://www.theochem.ruhr-uni-bochum.de/~axel.kohlmeyer/cpmd-vmd/index.html

I'm still thinking about how to deal with time varying volumetric datasets
in a semi-graceful way. They are much more computationally demanding to
animate than trajectories are, so doing something useful with time varying
volumetric data may require taking a different approach than has been taken
in VMD thus far. You're not the only one to ask for this, so its probably
inevitable that we'll need it at some point, I'm just not certain how best
to allow this sort of thing presently.

On Mon, May 17, 2004 at 10:07:43PM +0200, Axel Kohlmeyer wrote:
> hi john,
>
> thanks a lot for the tip. it is really embarrassing, as
> i _have_ scanned the vmd script library some time ago for
> inspiration. oh well.

No worries, there's a lot of material on the web site, it is very easy
to overlook useful scripts, I've done it myself a number of times :)

> JS> you have in mind, though one would need to write the appropriate code to
> JS> feed it with the ramachandran histogram data you have in mind:
>
> that code already existed <g>, i simply gave up on creating a
> 'properly formatted' cube file from within VMD (not much gain
> over the (ugly) c++ code i already had).
>
> anyway, the updated version is already on the web. since the code
> now is pretty generic, i can send it to you for inclusion into
> the VMD script library, if you want to have it.

Yeah, that'd be a nice example to post for others to look at, particularly
since you're doing more than just drawing a surface.

  John
   

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