Hi Rebeca,
Our group has developed the parameters for Ag+ ion. Can you tell me which water model are you using?
We have designed Ag+ ion parameters for different water models.
All the best,
Pengfei
On Jul 10, 2014, at 4:35 AM, Rebeca García Fandiño <regafan.hotmail.com> wrote:
> Hello,
> I need to simulate an organic dimer complexed with Ag+. For the organic molecule I am using GAFF, so I would like to
> find Ag+ parameters in Amber or GAFF. Could anyone help me to find them?
> Some
> time ago I have worked with Ag clusters, and I have found appropiate
> sigma and epsilon values for Ag (0). I suppose that these sigma and
> epsilon values cannot be used for Ag+, is it OK? Sigma and epsilon are
> related with the radius of the element, so I suppose that it should
> change from Ag(0) to Ag+. Any comment will be appreciated.
> Best wishes,
> Rebeca.
>
> Dr. Rebeca Garcia
> Santiago de Compostela University
> Spain
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Received on Fri Jul 11 2014 - 08:00:02 PDT
