[gmx-users] converged to Epot

[Liu Shiyong]

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: syliu at ku.edu (shiyongliu at ku.edu or liushiyong at ku.edu)
Homepage: http://www.people.ku.edu/~syliu
Lab: http://vakser.bioinformatics.ku.edu/people
Phone: (785) 864-1962
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