[gmx-users] system is exploding

[Olga Ivchenko]

I tried today to run minimization in vacuum for my small molecules. This has
the same error.

2010/11/26 Baofu Qiao <qiaobf at gmail.com>

>
> Have you run the energy minimization (or further simulation to optimize
> the structure and test the FF) on the small molecule before you added it
> into water?
>
> On 11/26/2010 11:26 AM, Olga Ivchenko wrote:
> > Dear gromacs users,
> >
> > I am trying to run simulations for small molecules in water. Topology
> files
> > I created by my self for charm ff. When I am trying to start energy
> > minimization I got an error:
> >
> >
> >  Steepest Descents:
> >
> > Tolerance (Fmax) = 1.00000e+00
> >
> > Number of steps = 1000
> >
> >
> > That's means my system is exploding. Please can you advice me on this,
> what
> > I need to check.
> >
> > best,
> >
> > Olga
> >
> >
>
>
> --
> ************************************
>  Dr. Baofu Qiao
>  Institute for Computational Physics
>  Universität Stuttgart
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>
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>  Fax: +49(0)711 68563658
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