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

[Maryam Kowsar]

Thank you very much Alex :)

On Thursday, December 22, 2016, Alex <nedomacho at gmail.com> wrote:

> Sorry to hear this. There is a good chance your reviewer is being an
> obtuse donkey. As a fellow modeler and also a referee, I'd be much more
> worried if someone _did not_ use a standard and well-tested description for
> ions.
>
> Best of luck! :)
>
> Alex
>
>
> On 12/21/2016 11:40 PM, Maryam Kowsar wrote:
>
>> 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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