VMD-L Mailing List

From: Matt Watkins (mattwatkinsuk_at_gmail.com)
Date: Tue Nov 22 2016 - 15:03:38 CST

Dear all,

I'm interested in using VMDs orbital representation
<http://www.ks.uiuc.edu/Publications/Papers/paper.cgi?tbcode=STON2009> for
rapid visualisation of molecular orbitals. I've added the ability to output
MOLDEN format to CP2K, and can successfully read in the orbitals (as
compared to cube files). But it seems that the operations putting the
gaussians on the grid are occurring on the CPU rather than GPU (just
looking at CPU usage) and the performance is not great.

Are there any settings to activate GPU / speed up the orbital rendering
(beyond increasing the grid size) - I've only tried through the GUI
interface currently.

I've tried VMD 1.92 and 1.93 on Windows 7. It seems to be picking up the
QUADRO card in the blurb on startup and claims full rendering modes
available.

Thanks for the great program,

Matt