converge problem

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sllmnls
Posts: 4
Joined: Mon Oct 24, 2011 4:28 am

converge problem

Post by sllmnls » Thu Mar 15, 2012 4:14 am

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.

lli5
Posts: 38
Joined: Thu Sep 22, 2011 8:44 am

Re: converge problem

Post by lli5 » Wed Apr 18, 2012 12:53 pm

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

annieoroberts
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Joined: Fri Mar 25, 2016 2:07 am

Re: converge problem

Post by annieoroberts » Fri Mar 25, 2016 2:13 am

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

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Re: converge problem

Post by Tinaosbor » Mon Sep 25, 2017 1:20 am

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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