[gmx-users] problem with the creating of a top-file
mark.abraham at anu.edu.au
Tue Jul 14 12:58:12 CEST 2009
On 07/14/09, Saskia Frenzel <SaskiaFrenzel at gmx.de> wrote:
> Dear all,
> I have a problem with the creating of a top-file with grompp_d because the following error appeared:
> Fatal error:
> [ file spc.itp, line 32 ]
> Atom index (1) in settles out of bounds (1-0).
> This probably means that you have inserted topologie
> section "settles" in a part belonging to a different
> molecule than you intended to. In that case move the
> "settles" section to the right molecule.
> Can anybody help me? I'm at a loss what I should change
> still so that it finally works.
... or #included this itp file in an inappropriate spot. There are constraints on the order of the [directives] which have to be satisfied even by #included files. See examples in chapter 5.
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