VMD-L Mailing List

From: John Stone (johns_at_ks.uiuc.edu)
Date: Fri Jan 13 2017 - 23:58:12 CST

Hi,
  At present this isn't (directly) possible without writing additional code.
All of the existing interfaces in VMD assume grids with uniform sample spacing.
To achieve your goal at present, one would need to resample the potential field
in your unstructured mesh onto a regular grid, and then you would be able
to load and display it in VMD. You could resample the unstructured mesh
by working through it one tetrahedra at a time, essentially by rasterizing
the tetrahedra in the unstructured mesh onto the voxels in a regular grid,
interpolating values between the four vertices of the tetrahedra as you go.
I'm sure you can do this sort of resampling/conversion using some existing
software somewhere, but it's not built into VMD at present since most of
the existing tools use uniform grids for density maps, potential fields, etc.

Cheers,
  John Stone
  vmd_at_ks.uiuc.edu

On Sat, Jan 14, 2017 at 11:22:28AM +0530, hirak chatterjee wrote:
> Dear Colleagues,
> A A A A Is there any possibility in VMD through which an unevenly
> spaced data could be read in the form of a potential file and be shown
> through an isosurface?
> Thanks and regards,
> [1]Hirak Chatterjee
> Research Scholar
> C/O Dr. Sujit Kumar Ghosh
> Department of Chemistry
> Assam University
> Silchar-788011
> Assam,A INDIA
> Contact No: +918486882543 (ASSAM)
> A A A A A A A A A A A A +919475265107 A (WEST BENGAL)
>
> References
>
> Visible links
> 1. https://www.researchgate.net/profile/Hirak_Chatterjee3 

-- 
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/