Subject: plotting molecular surfaces

From: Rajarshi Guha <[email-masked]>
Date: Wed, 11 Dec 2002 14:44:20 -0500

Hi,
  I have used Molekel for plotting surfaces made of electrostatic potentials. 
I'd like to do this for a similar problem - rather than atomic charges, I 
want to plot atomic hydrophobicities. I have a program which reads Hyperchem 
HIN files and caluclates the hydrophobicity values. The resultant output 
consists of atom type, value. I also have at hand the x,y,z coordinates of 
the atoms (from the hin file).

Essentially this is analogous to plotting an electrostatic potential surface - 
Molekel reads in Gaussian cube format. Thus if I could put my data in this 
format Molekel should be able to do the job. 

Is the format spec available anywhere?

But apart from the Molekel route does anybody have any pointers as to how I 
could go about visualizing my data using freely available code. 

Thanks,

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Rajarshi Guha  <[email-masked]> <http://jijo.cjb.net>
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