VMD-L Mailing List

From: hirak chatterjee (hirakchatterjee3_at_gmail.com)
Date: Sat Jan 14 2017 - 00:05:10 CST

Thank you for the sharp reply, however, I could not understand properly the
technique you have described to me. Would you please elaborate it to me ?
thanks again.

Thanks and regards,

Hirak Chatterjee <https://www.researchgate.net/profile/Hirak_Chatterjee3>
Research Scholar

C/O Dr. Sujit Kumar Ghosh
Department of Chemistry
Assam University
Silchar-788011
Assam, INDIA

Contact No: +918486882543 (ASSAM)
                        +919475265107 (WEST BENGAL)

On Sat, Jan 14, 2017 at 11:28 AM, John Stone <johns_at_ks.uiuc.edu> wrote:

> 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/
>