[gmx-users] Force field for ion-carbon interaction

[Maryam Kowsar]

Thank you Alex. Actually I used Amber since I havent found any better force
fields for nonbonded interactions in my system. It worked fine, but that
was questioned by a reviewer of my submitted paper, though I provided
references.

On Wednesday, December 21, 2016, Alex <nedomacho at gmail.com> wrote:

> Hi Maryam,
>
> I am not really sure what "most proper" means when it comes to MD
> simulations, but I think if we're talking about vdw/electrostatics, AMBER
> and OPLS-AA are very close and have been used widely in the presence of
> things like CNTs and graphene... If there's any particular effect you are
> unable to reproduce with those ion descriptions, that is of course a
> different problem.
>
> Hope this helps.
>
> Alex
>
> On Wed, Dec 21, 2016 at 12:10 PM, Maryam Kowsar <maryam.kowsar at gmail.com>
> wrote:
>
> > Dear all
> >
> > What is the best and most proper force field for ions (like Na+ and Ca2+)
> > and carbon structured systems interactions? I found a few papers which
> used
> > Amber force field. Has anyone worked with or seen any papers in this
> > regard?
> > Thanks.
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