Dear Gustavo,
Thank you so much for your answer.
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..
Thank you anyway for your time,
Sincerely,
Ruth
> On 10 Nov 2016, at 18:44, Gustavo Seabra <gustavo.seabra.gmail.com> wrote:
>
>> Em 10 de nov de 2016, à(s) 11:07, Ruth Helena Tichauer <rhtichau.laas.fr> escreveu:
>>
>> […]
>
>> So if I understand it correctly, dispersion corrections are available for C, N, O, H, P, S only.
>
> That is correct.
>
>> So I was wondering if I’m missing something such that it is generating this error or if there is a way to generate such parameters for Mg ion that I could include in the dispersion file (as suggested in the following thread by Gustavo Seabra http://archive.ambermd.org/200905/0194.html).
>
> Yes, in principle you could try generating those parameters yourself, then adding them in the file.
>
> Best regards,
> Gustavo.
>
>
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Received on Tue Nov 15 2016 - 02:00:02 PST
