[gmx-users] Adding Ions step

[Mark Abraham]

On Jan 26, 2014 10:57 AM, "Mahboobeh Eslami" <mahboobeh.eslami at yahoo.com>
wrote:
>
> hi GMX users
> The output of pdb2gmx told me that the protein-ligand complex has a net
charge of 0(zero)
> but  at the last line of my[ atoms ] directive in topol.top;"qtot
2.749e-06 ."  be  read .
>
>
> 1)What does this mean?

http://www.gromacs.org/Documentation/Floating_Point_Arithmetic

> 2) if my system has a net charge of 0(zero),must iadd ions to my system
for neutralize?

If neutral means having zero charge...

Mark

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