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