[gmx-users] global minimum

Erik Marklund erikm at xray.bmc.uu.se
Sat Jan 9 13:55:25 CET 2010

leila karami skrev:
> Hi
> after energy minimization step, how can be understand that obtained 
> structure is in global or local minimum?
> Any help will highly appreciated!
You can't. You can be rather certain that it's in a minimum of some 
sort, but not whether it's a local or global one. On the other hand, 
it's not necessarily so, in general, that you want it to be in the 
global energy minimum. A local minimum close to an experimentally 
determined structure makes much more sense as a starting point in many 

Erik Marklund, PhD student
Laboratory of Molecular Biophysics,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596,    75124 Uppsala, Sweden
phone:    +46 18 471 4537        fax: +46 18 511 755
erikm at xray.bmc.uu.se    http://xray.bmc.uu.se/molbiophys

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