[gmx-users] Step size too small

Per Larsson per.larsson at sbc.su.se
Fri Aug 17 19:02:33 CEST 2007


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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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