[gmx-users] Fwd: Atom index (1) in settles out of bounds (1-0)

Mark Abraham mark.abraham at anu.edu.au
Wed Mar 7 13:18:51 CET 2007

> Sorry,
> I digged through the post-list of old user-questions and found the same
> problem occuring.
> the answer to the question was written by David v.d.Spoel and was:
> "the position in the top file where the spc.itp was included is wrong".
> In my top file this include statement is at the end of the script.
> Where should it be ?

Off the top of my head, spc.itp includes a [ molecule ] section, all of
which must occur before the [ molecules ] section (and you don't want to
start a new [ molecule ] before the old one has finished, either!)


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