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Sorption Fixed Pressure dialog
The Sorption Fixed Pressure dialog allows you to modify the parameters that control the simulation in a Sorption Fixed pressure task.

Equilibration steps: Specify the number of equilibration steps to be carried out before the production stage.

Note. It is important that you allow a sufficient number of equilibration steps to bring the empty framework into equilibrium with the reservoir at the chosen fugacity. The required number of equilibration steps generally increases with fugacity. After the equilibration stage, the ratio of accepted creation and deletion steps should be approximately one to one.
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[ Last edited by wl1258 on 2012-3-2 at 14:29 ]
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