Dear Christoph,
Thank you for your comments. If I iterate only not converged
potentials, can I use the potentials converged over 300 steps?
Do I need to just modify the settings.xml file to iterate only not
converged RDFs? Do I just remove all converged RDFs,
<non-bonded>....</non-bonded>?
Thank you very much.
Best regards,
Changwoon Jang
On Mon, Aug 8, 2016 at 12:18 PM, Christoph Junghans <[email protected]>
wrote:
> 2016-08-08 9:26 GMT-06:00 Chang Woon Jang <[email protected]>:
> > Dear Votca Users,
> >
> > I have run IBI for the system with 7 types of beads. Total 28
> non-bonded
> > interactions.
> >
> > I have reached 500 steps. Each step runs about 8 ns (8000000 iterations).
> > Few of RDFs do not converge to the target RDFs. I keep running the IBI
> but
> > the RDFs do not seem to be converged because the first peaks of new RDFs
> do
> > not come down to the target peaks after 300 steps.
> >
> > Do I need to change some settings or do something else? Any comments are
> > appreciated.
> This is really system-depend! You could try to just iterate the
> interactions of the not converged RDFs starting from the potentials
> from step 300.
>
> Christoph
>
>
> >
> >
> > Thank you.
> >
> > Best regards,
> > Changwoon Jang,
> >
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>
> --
> Christoph Junghans
> Web: http://www.compphys.de
>
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Best regards,
Changwoon Jang,
Postdoctoral Research Fellow
Department of Chemical & Biological Engineering, Drexel University
3141 Chestnut Street, Philadelphia, PA 19104
Voice: (662) 617-2267
E-mail: [email protected]
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