[gmx-users] simulated annealing (SA)

Mark Abraham mark.abraham at anu.edu.au
Tue May 18 19:29:38 CEST 2010

----- Original Message -----
From: shahab shariati <shahab.shariati at gmail.com>
Date: Tuesday, May 18, 2010 23:36
Subject: [gmx-users] simulated annealing (SA)
To: gmx-users at gromacs.org

> Hi gromacs users
> 1) after doing simulated annealing simulation, who can I understand that obtained structure is in global minimum and not in local minimum? 

Nobody can tell that. The only magic property of the global minimum is that it's lower than all the others. So if you can find all basins...

> 2) who can I understand that parameters used in mdp file (annealing_npoints, annealing_time, annealing_temp) are true?

There's no One True Way. Have a read of relevant literature, see what they do, and if you like their results, do something comparable and sensible.


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