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QM/MM : Procedure<br />
• Start from classically equilibrated system <br />
• Re-‐equilibrate the system with the QM/MM method <br />
– Actually the system should be first reop4mized <br />
– However, none of the op4mizers work together with the QM/<br />
MM interface <br />
– Therefore, use simulated annealing to find a minimum <br />
structure. <br />
• High ini4al temperature, e.g. 2000-‐3000 K <br />
• During the MD run, the temperature is slowly reduced <br />
• Ini4ally the system is allowed to move over a large area, but as the temperature <br />
is decreased, it becomes trapped in a minimum <br />
• For infinitely slow cooling the system will find the global minimum, in prac4ce, <br />
however, only the local area is sampled.
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