Subject: Mg Parameters for AMBER

From: [email-masked] (Steve Bowlus)
Date: Thu, 17 Aug 95 16:06:07 -0400

David Hartsough ([email-masked]) wrote:

  I am searching for vdW parameters for
Mg++2 suitable for use in AMBER.  We are trying
to simulate a Mg containing protein and I have
not been able to find any parameters yet.  My
apologies to the list if the location of said
parameters is screamingly obvious and I have
not seen them.....

There are some parameters reported in Mertz et al., JACS, _1992_, 114, 4762
-4769.  These are for Mg bound in a porphyrin, so I don't have any clue how 
generally useful they are.

If the whereabouts of a repository or collection of AMBER parameters (outside 
the original articles) is screamingly obvious, I guess I was standing 
behind the door with you when the word was passed.  Will one of the cognoscenti
share this information with the list?  A partial search of the archives 
(painfully, by mailserver) has given me few clues.

sb

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  Stephen B. Bowlus, Ph.D.                Computer-Aided Molecular Design 
                                          Research Division
  e-mail: [email-masked]               Sandoz Agro, Inc.
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