[gmx-users] problem with the creating of a top-file

Saskia Frenzel SaskiaFrenzel at gmx.de
Tue Jul 14 11:10:54 CEST 2009

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. 

Thank you for your efforts.

Saskia Frenzel
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