<pre><br><br><br><br></pre>Hi, <br><br> Now, I do minimization. <br><br>It's converged to Fmax < 100.<br><br>How can I change it into Epot ? For example, Epot(n)-Epot(n-1) / Epot(n-1) < 5%<br>n is the step. <br>
<br><br><br>Step= 1891, Dmax= 1.2e-03 nm, Epot= -4.08327e+04 Fmax= 1.31834e+03, atom= 6946<br>Step= 1892, Dmax= 1.5e-03 nm, Epot= -4.08334e+04 Fmax= 9.46617e+02, atom= 6946<br><br><br>Best<br><br><br>-- <br>Shiyong Liu<br>
Research Assistant<br>center for bioinformatics in the university of kansas<br>Lab: (785)864-1962<br>Email: <a href="mailto:syliu@ku.edu">syliu@ku.edu</a> (<a href="mailto:shiyongliu@ku.edu">shiyongliu@ku.edu</a> or <a href="mailto:liushiyong@ku.edu">liushiyong@ku.edu</a>)<br>
Homepage: <a href="http://www.people.ku.edu/~syliu">http://www.people.ku.edu/~syliu</a><br>Lab: <a href="http://vakser.bioinformatics.ku.edu/people">http://vakser.bioinformatics.ku.edu/people</a><br>Phone: (785) 864-1962