On 07/14/09, Saskia Frenzel <[email protected]> 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. Mark
_______________________________________________ gmx-users mailing list [email protected] http://lists.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/search before posting! Please don't post (un)subscribe requests to the list. Use the www interface or send it to [email protected]. Can't post? Read http://www.gromacs.org/mailing_lists/users.php
