[gmx-users] including K ion in gromos96

XAvier Periole x.periole at rug.nl
Tue Jul 7 00:33:00 CEST 2009

1. Update to gromacs 4.0.5
2. Your file K.Itp contains repeated instructions
that it should not and therefore the error message.
Build one new from the ions.itp.

I am surprised gromos dos not have K+ ion!

On Jul 6, 2009, at 23:52, sadhna joshi <sadhna.joshi at gmail.com> wrote:

> hi,
>    I am using gromacs 3.3.1 and ions.itp does not have K ion (in  
> gromos96). I tried to include it by making K.itp and including in  
> topology file.
> I get the following error..
> Invalid order for directive atoms, file ""K.itp"", line 1
> I am not sure where I am wrong,,,
> thanks
> sadhna
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