[gmx-users] atom index (1) in settles out of bounds (1-0)

[Berk Hess]

>From: infante at few.vu.nl
>Reply-To: Discussion list for GROMACS users <gmx-users at gromacs.org>
>To: gmx-users at gromacs.org
>Subject: [gmx-users] atom index (1) in settles out of bounds (1-0)
>Date: Fri, 28 Jan 2005 00:48:51 +0100
>
>Dear developers,
>
>    Im new with GROMACS and I've been trying to run a geometry 
>optimization.
>I have got the following error and Im not able to figure out the reason of
>that. I attach the .top file that I have created.
>The error is :
>
>Fatal error: [ file 
>"/usr/local/opt/gromacs-3.2.1-mpi-dp/share/top/spc.itp",
>line 41 ]:
>              Atom index (1) in settles out of bounds (1-0)

You have made a custom forcefield, but have included spc.itp,
which is only designed to work with the Gromacs, Gromos or OPLS forcefield.
You will have to copy the spc.itp file to your directory and edit it and 
define the proper
atomtypes with the correct parameters in your topology file.

Berk.

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