This question came up a few weeks ago.
The simple answer is, you can be pretty sure you're at the bottom of
some potential energy surface but you can't know if you're at a local
or global minimum.
However, if you are using an experimentally determined protein
structure, and the structure is reflective of the natural state of the
protein, and you believe the Nobel Prize winning work of Dr. Christian
Anfinsen, you can be pretty sure you are looking at the global minimum.
Dr. K.S. Rotondi
Departments of Chemistry, Biochemistry and Molecular Biology
Office: 241A Integrated Sciences Building
Mail: 913G LGRT
The University of Massachusetts - Amherst
Amherst, MA 01003
"If there's a solution, why worry?, If there's no solution, why worry?"
His Holiness, the Dalai Llama
On Jan 24, 2010, at 7:05 AM, shahab shariati wrote:
Hi
after energy minimization step, how can be understand that obtained
structure is in global or local minimum?
--
gmx-users mailing list gmx-users@gromacs.org
http://lists.gromacs.org/mailman/listinfo/gmx-users
Please search the archive at http://www.gromacs.org/search before
posting!
Please don't post (un)subscribe requests to the list. Use the
www interface or send it to gmx-users-requ...@gromacs.org.
Can't post? Read http://www.gromacs.org/mailing_lists/users.php
--
gmx-users mailing list gmx-users@gromacs.org
http://lists.gromacs.org/mailman/listinfo/gmx-users
Please search the archive at http://www.gromacs.org/search before posting!
Please don't post (un)subscribe requests to the list. Use the
www interface or send it to gmx-users-requ...@gromacs.org.
Can't post? Read http://www.gromacs.org/mailing_lists/users.php
