VMD-L Mailing List

From: John Stone (johns_at_ks.uiuc.edu)
Date: Mon Jul 21 2014 - 10:46:14 CDT

Hi,
  Chris is correct - the current GUI doesn't have a "both signs" checkbox
yet, but I have already implemented new code for this (and optimizations
to the orbital calc. routines as well) and it is awaiting insertion into
VMD at the same time as a raft of other changes. For your imminent
tutorial, following Chris's suggestion is the best short-term path.

Cheers,
  John

On Mon, Jul 21, 2014 at 03:32:34PM +0000, Mayne, Christopher G wrote:
> Darrell,
>
> Taking a look at the tutorial and the graphical representations interface, I don't think that it's designed to show both lobes at the same time from a single representation. The representation is set to a specific isosurface (i.e., + or - phase when there is a node). To see both phases in the VMD window (a la figure 2) you can create two representations, one set to the + phase and the other to - phase; color by ColorID, setting one to 0-blue and the other to 1-red.
>
> Regards,
> Christopher Mayne
>
> On Jul 19, 2014, at 12:38 PM, Darrell Kuykendall wrote:
>
> > Hi, all,
> >
> > I?m planning on using the VMD Quantum Chemistry Visualization Tutorial (http://www.ks.uiuc.edu/Training/Tutorials/vmd-qmvis/qmvis-tutorial.pdf) this fall in a course. However, orbitals are only rendering with single phases (e.g., only one lobe of p-orbital renders). Advice?
> >
> > I?m using the tutorial files provided at http://www.ks.uiuc.edu/Training/Tutorials/vmd-qmvis/files/ and the latest builds of both GAMESS and VMD for Mac OS X.9
> >
> > Thanks for any help!
> > D
> >
> 

-- 
NIH Center for Macromolecular Modeling and Bioinformatics
Beckman Institute for Advanced Science and Technology
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http://www.ks.uiuc.edu/~johns/           Phone: 217-244-3349
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