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Another way to check if a structure has equilibrated is to start the calculation with different initial conformations and different initial velocities. Convergence to similar conformations and properties from different initial values is a good indicator that equilibration has occurred.
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21Â¥: Originally posted by ÔÂÖ»À¶ at 2014-04-22 20:33:49
Another way to check if a structure has equilibrated is to start the calculation with different initial conformations and different initial velocities. Convergence to similar conformations and proper ...

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