VMD-L Mailing List

From: Miguel Caro (miguel.caro_at_aalto.fi)
Date: Tue Apr 28 2015 - 04:03:52 CDT

Dear all,

I am working with charge density isosurfaces and have observed that for
the cell size and grid spacing I'm dealing with these become memory
intensive.

I use big cells in my DFT calculations to prevent interactions with
periodic replicas of my molecule. This means that the cell region where
the wave functions are significantly different from zero is much smaller
than the overall cell size. I was wondering if, in order to lower the
amount of memory needed, I can somehow truncate the region in space
where the volumetric data is represented to some region around my
molecule, for instance by defining a spherical cutoff around some
position in space.

Many thanks,
Miguel 

-- 
*Dr. Miguel Caro*
/Postdoctoral researcher/
Department of Electrical Engineering and Automation,
and COMP Centre of Excellence in Computational Nanoscience
Aalto University, Finland
Personal email: *mcaroba_at_gmail.com*
Work: *miguel.caro_at_aalto.fi*
Website: http://mcaroba.dyndns.org