[gmx-users] error with grompp

[reisingere at rostlab.informatik.tu-muenchen.de]

Thank you for your answer. I tried it only with NA and CL and it also
didn't work.
Now I have the same error with NA

Bests Eva

>
>
> Hi,
>
> Check out the order of sections which you have included in your .top file.
> I always got this error because of the wrong orders of sections.
>
>
>
>
> Cheers,
> Shima
>
>
> ________________________________
> From: "reisingere at rostlab.informatik.tu-muenchen.de"
> <reisingere at rostlab.informatik.tu-muenchen.de>
> To: gmx-users at gromacs.org
> Sent: Friday, June 29, 2012 5:24 PM
> Subject: [gmx-users] error with grompp
>
> Hi everybody,
> I added ions to the solvent around my structure with the command:
>
> genion -s 3m71_minim.tpr -o 3m71_minim_ion.gro -p 3m71.top -conc 0.1
> -neutral -pname NA+ -nname CL-
>
> and then I select the 13 (SOL)
>
>
> Now I have in my topology file
>
> [ molecules ]
> ; Compound        #mols
> Protein_chain_A     1
> DUM             30066
> SOL         14305
> NA+              32
> CL-              32
>
> which is correct in my opinion.
>
> But now when I want to run grompp:
>
> grompp -v -f minim_solv.mdp -c 3m71_minim_ion.gro -p 3m71.top -o
> 3m71_minim_ion.tpr 2>>logErr 1>>logOut
>
>
> I always get the error:
>
> No such moleculetype NA+
>
>
> although I already included the ion topology file:
>
> ; Include topology for ions
> #include "amber03.ff/ions.itp"
>
> What is wrong here?
>
> Best Eva
>
>
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