[gmx-users] system is exploding

[Baofu Qiao]

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
 Pfaffenwaldring 27
 70569 Stuttgart

 Tel: +49(0)711 68563607
 Fax: +49(0)711 68563658