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

[حلیمه میرسالاری]

Hi
order of element?


2018-01-20 15:59 GMT-08:00 Mark Abraham <mark.j.abraham at gmail.com>:

> 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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