VMD-L Mailing List
From: Andrew DeYoung (adeyoung_at_andrew.cmu.edu)
Date: Wed Apr 18 2012 - 20:08:53 CDT
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Greetings,
I am a little embarrassed to be asking this, but somehow I cannot seem to
find the answer. The Isovalue Drawing Method in VMD draws surfaces based on
a volumetric data set. For example, I have used the Gromacs utility
g_spatial (http://www.gromacs.org/Documentation/Gromacs_Utilities/g_spatial)
to compute the spatial distribution function of a set of molecules around
reference atom(s). The utility outputs the results in Gaussian 98 cube
format. I load the file into VMD and select the Isovalue Drawing Method. A
few controls appear, including an Isovalue slider.
My question is, what are the units of the Isovalue slider? Is it a length
(for example, the radius of a sphere in which to consider molecules around
the reference)? Or is it a density (for example, a number density in units
of atoms/Angstrom^3 or atoms/nm^3)? Or, is this more of a Gromacs question
than a VMD question?
Thank you for your time!
Andrew DeYoung
Carnegie Mellon University
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- Reply: Axel Kohlmeyer: "Re: Units of Isovalue Slider in Isovalue Drawing Method"
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