<div dir="rtl"><div dir="ltr">Dear Prof. Bálint<br><br>Thank you for your replying. my structure has C, N, O, and S atoms, I have used conjugategradient driver and 10000 steps, as well as LBFGS driver and 5000. but the problem still not solve it. so I have a question: the structure should have H atom? i.e I should add H atom to system or not.<br><br>regards<br>Amar <br><br><br><br></div><br><div id="mt-signature">
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                    <span style="color:transparent;font-size:0">11/28/19, 03:39:06 PM</span>
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    </div><img width="0" height="0" class="mailtrack-img" alt="" style="display:flex" src="https://mailtrack.io/trace/mail/b162ea3499837e843ea201d66d9822f2e55ad59d.png?u=2987159"></div><br><div class="gmail_quote"><div dir="rtl" class="gmail_attr">‫في الجمعة، 22 نوفمبر 2019 في 12:02 ص تمت كتابة ما يلي بواسطة ‪Bálint Aradi‬‏ <‪<a href="mailto:aradi@uni-bremen.de">aradi@uni-bremen.de</a>‬‏>:‬<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">Dear Amar,<br>
<br>
> Why did not geometry converge?<br>
> <<a href="https://www.researchgate.net/post/why_did_not_geometry_converge" rel="noreferrer" target="_blank">https://www.researchgate.net/post/why_did_not_geometry_converge</a>><br>
> I am using DFTB+ for the optimization of the protein (146 atoms). so I<br>
> got SCC converged, but Geometry did NOT converge.<br>
> could you help me to solve this problem?<br>
<br>
Your structure seems to be very far from equilibrium. Forces in the<br>
first geometry are 3 orders of magnitudes higher than your force<br>
tolerance. You just have to relax it longer. For me, it converged in<br>
about 9000 steps with the ConjugateGradient driver and in about 3000<br>
steps with the LBFGS driver, so maybe you should consider to use latter.<br>
<br>
Best regards,<br>
<br>
Bálint<br>
<br>
-- <br>
Dr. Bálint Aradi<br>
Bremen Center for Computational Materials Science, University of Bremen<br>
<a href="http://www.bccms.uni-bremen.de/cms/people/b-aradi/" rel="noreferrer" target="_blank">http://www.bccms.uni-bremen.de/cms/people/b-aradi/</a><br>
<br>
<br>
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