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exercise:geometry_optimization [2014/02/21 16:24] oschuettexercise:2014_ethz_mmm:geometry_optimization [2014/10/15 12:56] oschuett
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 === 6. Step === === 6. Step ===
-Run the input for different satrting distances, and check whether the simulation always find the minimal energy configuration. To run multiple simulations, you might have a look at [[exercise:single_point_calculation|Computation of the Lennard Jones curve for two Ar atoms]], Part II.+Run the input for different satrting distances, and check whether the simulation always find the minimal energy configuration. To run multiple simulations, you might have a look at [[.:single_point_calculation|Computation of the Lennard Jones curve for two Ar atoms]], Part II.
exercises/2014_ethz_mmm/geometry_optimization.txt · Last modified: 2020/08/21 10:15 by 127.0.0.1