[gmx-users] Error of atomtype not found

[Justin A. Lemkul]

Quoting s lal badshah <shahbiochemist at yahoo.com>:

> Dear Gromacs Users,
> The file which I used for ions.itp is, now I change oplsa_405 by Na but it
> give again the error
> Fatal error:
> Atomtype 'Na' not found!
> Please guide me.

That is because 'Na' is the nomenclature used by ffgmx.  If you want OPLS, check
ffoplsaa.atp, like Mark told you.

-Justin

>
>
>
> [moleculetype]
> ; Name              nrexcl
>   sodium             1
>
> [ atoms ]
> ;   nr        type    resnr   residue   atom   cgnr   charge   mass   typeB
> chargeB       massB
>      1          NA      1       NA       NA      1       1    35.453   ;
> qtot 1
>      2          NA      2       NA       NA      2       1    35.453   ;
> qtot 2
>      2          NA      3       NA       NA      3       1    35.453   ;
> qtot 2
>      2          NA      4       NA       NA      4       1    35.453   ;
> qtot 2
>      2          NA      5       NA       NA      5       1    35.453   ;
>
> Regards,
>
>
>
>
> SYED LAL BADSHAH
> M.Phil Scholar
> NCE in Physical Chemistry,
> University of Peshawar.
> NWFP,Pakistan.
> Cell # 03349060632.
>  Send instant messages to your online friends http://uk.messenger.yahoo.com



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Justin A. Lemkul
Graduate Research Assistant
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul at vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin/

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