[gmx-users] converged to Epot

Liu Shiyong liushiyong at gmail.com
Fri Mar 14 01:44:22 CET 2008


 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=
Step= 1892, Dmax= 1.5e-03 nm, Epot= -4.08334e+04 Fmax= 9.46617e+02, atom=


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
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://maillist.sys.kth.se/pipermail/gromacs.org_gmx-users/attachments/20080313/72365942/attachment.html>

More information about the gromacs.org_gmx-users mailing list