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

From: Ruth Helena Tichauer <>
Date: Wed, 16 Nov 2016 13:32:01 +0100

Dear Gustavo,

Thank you anyway for the helpful insight on this subject!
Sincere regards,


> On 16 Nov 2016, at 13:26, Gustavo Seabra <> wrote:
> 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,
> Gustavo.
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Received on Wed Nov 16 2016 - 05:00:03 PST
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