[gmx-users] genion

[Tamas Horvath]

Yes, I intended to do so (I mean to create physiological K+, Cl-
concentrations)

On 12/21/05, Christian Burisch <burisch at bph.rub.de> wrote:
>
> Tamas Horvath wrote:
>
> Hi all,
>
> > Of course I can, but the only way to do that is to capture the pdb2gmx
> or
> > grompp output as it seems...
>
> it is also in the itp/top-File!
>
> grep qtot protein.itp | tail -n 1
>
> and then proceed with awk or perl or something like that.
> Perhaps you should not only neutralise the system, but rather create a
> physiological ion concentration (which you can calculate of course
> from the system charge and the number of SOL molecules).
>
> HTH
>
> Christian
>
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