From: John Stone (johns_at_ks.uiuc.edu)
Date: Thu Dec 17 2020 - 09:51:04 CST

Hi,
  It's unclear from your email exactly what you mean by visualizing
the "wavefunction and the shape" at the same time. I suppose you're
asking about displaying molecular orbitals and ball-stick models?
If so, then the answer is yes. I would suggest working through the
available VMD tutorials to become more familiar with how it works.
You haven't specified what quantum chemistry software you're using
so I can't give you any specific guidance, since the approach differs
depending on whether you're using a plane wave code or a code
based on Gaussian type orbitals. If we knew more about what software
you're using we could probably give further suggestions about the best
way to load associated files, etc.

Best regards,
  John Stone
  vmd_at_ks.uiuc.edu

On Thu, Dec 17, 2020 at 11:38:15AM +0100, Shubham Agarwal wrote:
> Dear VMD Community,
> I hope you are doing good and safe!
> I have a query regarding¬ visualizing the two data sets. More
> specifically, I want to visualize the wavefunction and the shape at the
> same time. Is it possible to visualize these two data sets at the same
> time using VMD!?
> If yes, it would be very kind if you could explain a bit and /or share the
> format of the file.¬
> Looking forward to hearing from you soon.¬
> Best,
> Shubham

-- 
NIH Center for Macromolecular Modeling and Bioinformatics
Beckman Institute for Advanced Science and Technology
University of Illinois, 405 N. Mathews Ave, Urbana, IL 61801
http://www.ks.uiuc.edu/~johns/           Phone: 217-244-3349
http://www.ks.uiuc.edu/Research/vmd/