IBI non_bonded interaction convergence

[mengyy zhou]

Dear all,

I performed an IBI  iteration of non_bonded interaction on 400 hexane molecules using VOTCA and Lammps, After 1000 steps of iteration, there is still no convergence. I have tried to modify parameters such as cutoff, table_bins, scaling, etc.. The following is a comparison of the target and the fitted radial distribution function of one pair of beads .

Would you please let me know what could be the reason?  

 

Thanks.

Regards,

Zhou

[mengyy zhou]

[Christoph Junghans]

Hi,

1000 iterations is quite a bit, you could check the convergence to see if it had converged earlier.

In some cases the error gets bigger again (and these oscillations appear) once it has converged closely.

In your case it looks like something funky is going on around 8 AA. I would also check if the molecules have aggregated.

Also did you try to run the gromacs-based tutorial, too?

Christoph

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Christoph Junghans
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[mengyy zhou]

I will try again according to your suggestion, thank you very much for your reply ！