[gmx-users] How to solve this fatal error?

[Mark Abraham]

Hi,

Like the message says, you have mishandled the order of the elements of
your topology. Look at the examples in the documentation.

Mark

On Sun, Jan 21, 2018, 00:40 حلیمه میرسالاری <h.mirsalari66 at gmail.com> wrote:

> Dear all
>
> l am using gromacs 4.5.5 version for simulation carbon nanotubes in tip3p
> water with charmm27 force feild.
> I used grompp for energy minmization,but l encountered with
>  fatal error:
>
>   [ file tip3p.itp, line 40]:
> Atom index (1) in settles out of bounds (1-0).
> This probably means that you have inserted topology 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.
>
> Thanks a lot
> --
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