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converge problem

Posted: Thu Mar 15, 2012 4:14 am
by sllmnls
I want to calculate the electrostatic energy of 1JTG (pdb ID) using delphi software, however, when the ion concentration is above 0.23 M, it does not converge after 8000 iterations. The maxc is set as 0.0001. why does it converge when the ion concentration is lower (below 0.22 M)? I have tried 0.138 M and 0.193 M, it does converge without changing the convergence criteria.

Re: converge problem

Posted: Wed Apr 18, 2012 12:53 pm
by lli5
Hi sllmnls,
Please make sure the pdb has been protonated. And the force field you used for protonation and DelPhi calculation should be the same. If it still doesn't converge, please let me know. :)

For DelPhi development team,
Lin

Re: converge problem

Posted: Fri Mar 25, 2016 2:13 am
by annieoroberts
In the analytic theory of continued fractions, the convergence problem is the determination of conditions on the partial numerators ai and partial denominators bi that are sufficient to guarantee the convergence of the continued fraction

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Re: converge problem

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Re: converge problem

Posted: Mon Sep 25, 2017 1:20 am
by Tinaosbor
the convergence problem is the determination of conditions on the partial numerators ai and partial denominators bi that are sufficient to guarantee the convergence of the continued fraction

Re: converge problem

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