VMD-L Mailing List

From: Shivanand Malaganvi (shivuphysics_at_gmail.com)
Date: Tue Sep 12 2017 - 10:46:00 CDT

Hi,
    I am trying to plot 3D NCI (non-covalent interactions) isosurfaces
(reduced density gradient plots) for a hydrogen bonded molecule using vmd
1.9.1. Unfortunately, the isosurfaces show only when 'draw' in the
'graphical representation' is set to either 'points' or 'shaded points',
but not for 'solid surface'/'wireframe'.
I followed these steps: 1) Molecular structure was optimized by Gaussian 09
at B3LYP/6-311++G(d,p) level.
2) Using the Multiwfn software, the cube files for 'reduced density
gradient' and 'electron density multiplied by the sign of the second
hessian eigenvalue' are calculated.
3) Using a script (RDGfill.vmd, see the attached file) the two cube files
were loaded to vmd program. I expected that the isosurfaces should be shown
by solid surface. But except molecular structure, nothing was shown.
However, when drawing style was changed to points/shaded points, it shows
surfaces. Any suggestions...?

For all the calculations i used a PC with Windows 7 (32-bit) operating
system. 

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Thanks and Regards......
*---------------------------------------------------------------------*
* Shivanand Malaganvi*
 Research Scholar,
 Vibrational Spectroscopy Research Group,
 Dept. of Physics, Karnatak University, Dharwad- 580 003,
 Karnataka, India.
 Cell No: +91-8197724647
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