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

From: Gustavo Seabra <>
Date: Wed, 16 Nov 2016 09:26:41 -0300

Hi Ruth,

> Em 15 de nov de 2016, à(s) 06:47, Ruth Helena Tichauer <> escreveu:
> 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..

Unfortunately, I am not aware of any such tutorial. All I can suggest is to take a look into the original articles and see how they did it, and maybe contact the original authors.

As Dave suggested, Mg being such a well studied ion, you may also be able to find the parameters already in the literature.

All the best,
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Received on Wed Nov 16 2016 - 04:30:02 PST
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