[gmx-users] global or local minimum

KS Rotondi ksr at chemistry.umass.edu
Sun Jan 24 13:29:09 CET 2010

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?
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