Energy minimization
<p>Feb 26, 2009 9:54 PM
 
<b>Energy minimization</b> (energy optimization) methods are common techniques to compute the equilibrium configuration of <a href="/wiki/Molecules" class="mw-redirect" title="Molecules">molecules</a>
 
The basic idea is that <b>a stable state of a molecular system should correspond to a local minimum </b>of their <a href="/wiki/Potential_energy" title="Potential energy">potential energy</a>. This kind of calculation generally <b>starts from an arbitrary state of molecules, then the mathematical procedure of <a href="/wiki/Optimization" title="Optimization">optimization</a> allows us to move atoms (<i>to vary variables</i>) in a way to reduce the net forces (the <a href="/wiki/Gradients" class="mw-redirect" title="Gradients">gradients</a> of <a href="/wiki/Potential_energy" title="Potential energy">potential energy</a>) to nearly zero.</b>
 
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