[gmx-users] how to add potassium

[Mark Abraham]

On 14/02/2012 12:38 AM, Weingarth, M.H. wrote:
> Thank you very much.
>
> I managed meanwhile to run the simulation with K+ by adding
>
> <<<K+   19      0.000      0.000     A  1.638e-05  1.184e-06>>>
>
> to my ffnonbonded.itp
>
> I took c6  and c12 parameters (I  use gromos 53a6) from Table I of
>
>
>   Effect of Force Field Parameters on Sodium and Potassium Ion Binding
>   to Dipalmitoyl Phosphatidylcholine Bilayers '
>
>
> As far as I understand, it is sufficient to add this (and only this 
> line) line, right ?

Assuming those parameters are suitable for your force field, yes adding 
an ion type is pretty simple.

Mark
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