[gmx-users] Problem with Steepest descents

Dr. Ulf Strijowski Ulf.Strijowski at gbf.de
Thu Feb 9 13:01:36 CET 2006

Hi Everybody,
when trying energy minimization I got some problems with converge - this is good described in many posts - and - here is my special problem - with the potential energy: mdlog gives output

>Step   Time       Lambda     Annealing
>34     34.00000   0.00000    0.00000

>Stepsize too small (5.82077e-007 nm)Converged to machine precision, 
>but not to the requested precision (2000)
>Steepest Descents did not converge in 35 steps 
>Potential Energy = -1.#IND0e+000
>Maximum force: 1.15159e+007

This should not be ok, but how can I change this?
Thanx in advance

Dr. Ulf Strijowski
Gesellschaft f. biotechnologische Forschung
NG Konform. Protein-Ligand-Interaktion
Mascheroder Weg 1
D - 38124 Braunschweig
Tel +49 (0) 531 / 6181-790
ulf.strijowski at gbf.de

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