[gmx-users] system is exploding
olga.ivchenko at gmail.com
Fri Nov 26 11:42:28 CET 2010
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
> > 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,
> > 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
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