[gmx-users] Step size too small

[Per Larsson]

Hello!

Check out
http://wiki.gromacs.org/index.php/Errors#Stepsize_too_small. 
2C_or_no_change_in_energy._Converged_to_machine_precision. 
2C_but_not_to_the_requested_precision

Cheers
/Per

17 aug 2007 kl. 18.28 skrev Sheyore Omovie:

> Dear gmx-users,
>
> I have 2 molecules in a box, as usual pdb2gmx saw them as one. i  
> edited the .top file to remove the bonds created between the two  
> molecules, I also added a distance restraint btw the molecules.  
> (The 2 structures have been separately minimized). However, I get  
> the ff message for EM run:
> Stepsize too small, or no change in energy.
> Converged to machine precision,
> but not to the requested precision Fmax < 1000
>
> Double precision normally gives you higher accuracy.
>
> Steepest Descents converged to machine precision in 15 steps,
> but did not reach the requested Fmax < 1000.
> Potential Energy  =  1.0246325e+20
> Maximum force     =            inf on atom 1
> Norm of force     =            inf
> I would appreciate any advice on how to fix this.
> Rgds
> John
>
> See what you’re getting into…before you go there See it!
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