From: Ryan McGreevy (
Date: Tue Apr 28 2015 - 10:06:28 CDT

Miguel, you can truncate the density around your structure by using the
"volmap mask" command in VMD to create a binary mask, then multiply that
mask by your density using "volutil -mult".

On Tue, Apr 28, 2015 at 4:23 AM Miguel Caro <> wrote:

> 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: * <>*
> Work: * <>*
> Website: