[gmx-users] Entering ions

[Mohsen Ramezanpour]

Dear Dr. Justin

Thank you for your reply

You are right, I am sorry for my mistake. I meant Phosphate and Sulfate
ions.

I want to have these ions in my solution.



On Mon, Oct 21, 2013 at 1:37 PM, Justin Lemkul <jalemkul at vt.edu> wrote:

>
>
> On 10/21/13 4:45 AM, Mohsen Ramezanpour wrote:
>
>> Dear users
>>
>> I want to use some ions in my simulation (Phosphorus, Sulfur and ...).
>>
>> How can I know in which FF these are present?
>>
>
> Phosphorus and sulfur aren't ions.  There are P and S atomtypes in most
> force fields that are suitable for several types of functional groups, but
> I suspect your description simply isn't accurate enough to begin to guess.
>
>
>  And what can I do if no FF include the interested Ions?
>>
>>
> The answer to this question is always the same - derive them in a manner
> consistent with a force field you have reason to believe will be adequate
> for simulating the species of interest.
>
> -Justin
>
> --
> ==============================**====================
>
> Justin A. Lemkul, Ph.D.
> Postdoctoral Fellow
>
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