[gmx-users] how to add potassium
Mark.Abraham at anu.edu.au
Mon Feb 13 14:40:34 CET 2012
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.
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