Subject: Re: solvent surface code

From: Richard Macdonald <[email-masked]>
Date: Wed, 29 Mar 95 11:04:22 -0800

>>Does anyone have a program that will generate a
>>set of equally spaced  points (in xyz coordinates)
>>on a surface of over-lapping spheres?
 
I was impressed with the optimal distribution of
points on the surface of a sphere given by
Scott leGrand and Ken Merz in J Comp. Chem. 14, 349-352
(1993) in their paper titled, "Rapid Approximation to
molecular surface area via the use of boolean logic
and look-up tables". 

Their implementation minimizes the function:

U(x,y) = SUM((180 - B)**2)

where B is the arc length on the sphere in degrees
between points x and y.

-----> richard

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Richard D. Macdonald, Ph.D.  voice: (619) 546-5527
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From: Dongchul Lim <[email-masked]>
Date: Wed, 29 Mar 95 14:47:12 EST

> on a surface of over-lapping spheres?

The following article proposes an improved 'marching-cube' method
for molecular surface triangulation.
-Dongchul Lim, Dept. of Chemistry, Yale Univ.

X. Zhexin, S. Yunyu, and X. Yingwu, "Calculating the Electric
Potential of Macromolecules: A Simple Method for Molecular
Surface Triangulation", J. Comp. Chem. 1995, 16, 512-6.

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From: [email-masked] (C.S.RAMAN)
Date: Wed, 29 Mar 1995 17:56:21 -0600 (CST)

> Surface Triangulation", J. Comp. Chem. 1995, 16, 512-6.

I belive that the marching cubes algorithm is already implemented in the
program GRASP available from Anthony Nicholls (Barry Honig's group).  He
can be reached at [email-masked].

Cheers
-raman
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