Subject: Lennar-Jones non-bonded parameters for manganese ions

From: Lieven Buts <[email-masked]>
Date: Mon, 11 Mar 2002 15:23:10 +0100

Dear CCLers,

  I am trying to simulate a protein which contains a
calcium (Ca2+) and a manganese(Mn2+) ion. All modelling
programs and force fields that I have looked at include 
Lennard-Jones parameters for calcium ions, but not for
managense. Does anyone have an idea where I could find
these values, or whether it would be a reasonable 
approximation to use existing parameters for a similar
ion instead?

  Thank you,

  Lieven Buts
  Department of Ultrastructure
  Brussel Free University

---

From: Marc Baaden <[email-masked]>
Date: Mon, 11 Mar 2002 14:56:56 +0000

Dear Lieven,

have a look at
http://pharmacy.man.ac.uk/amber/

there is a reference and parameters concerning Ca and Mn ions.

Cheers,
  Marc Baaden

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