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

Alex nedomacho at gmail.com
Wed Dec 21 20:52:24 CET 2016

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.


On Wed, Dec 21, 2016 at 12:10 PM, Maryam Kowsar <maryam.kowsar at gmail.com>

> 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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