Re: [AMBER] Missing dispersion parameters for Mg2+ in QM/MM MD with DFTB

From: David A Case <>
Date: Tue, 15 Nov 2016 08:04:53 -0500

On Tue, Nov 15, 2016, Ruth Helena Tichauer wrote:
> As I have no experience in generating parameters, would you please point
> out to me a way/tutorial that I could follow to generate such dispersion
> parameters for Mg2+ ion? I wonder if such a thing could be achieved with
> antechamber..

I don't think you need to do this all by yourself, since Mg2+ is a well
studied ion. You might start here:

%A M.T. Panteva
%A G.M. Giambasu
%A D.M. York
%T Force Field for Mg2+, Mn2+, Zn2+, and Cd2+ Ions That Have Balanced
Interactions with Nucleic Acids
%J J. Phys. Chem. B
%V 119
%P 15460-15470
%D 2015


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Received on Tue Nov 15 2016 - 05:30:02 PST
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