exercises:2015_cecam_tutorial:neb
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exercises:2015_cecam_tutorial:neb [2015/08/20 13:57] – tmueller | exercises:2015_cecam_tutorial:neb [2020/08/21 10:15] (current) – external edit 127.0.0.1 | ||
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Problem: compute activation barrier for the last step (6 to 7) of the cyclodehydrogenation reaction CHP@Cu(111) -> TBC | Problem: compute activation barrier for the last step (6 to 7) of the cyclodehydrogenation reaction CHP@Cu(111) -> TBC | ||
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* Original author: Carlo Pignedoli | * Original author: Carlo Pignedoli | ||
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<note important>'' | <note important>'' | ||
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===== Exercise 2: Metadynamics ===== | ===== Exercise 2: Metadynamics ===== | ||
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We perform a metadynamics simulation with two collective variables: the sum of C-H distances (CV1) and the H-H distance (CV2). | We perform a metadynamics simulation with two collective variables: the sum of C-H distances (CV1) and the H-H distance (CV2). | ||
Walls have to be introduced to limit the range of variability of the two CVs. | Walls have to be introduced to limit the range of variability of the two CVs. | ||
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To define the collective variables introduce a '' | To define the collective variables introduce a '' | ||
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During execution you can monitor the evolution of the CVs of each walker from the files | During execution you can monitor the evolution of the CVs of each walker from the files | ||
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e.g. | e.g. | ||
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</ | </ | ||
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===== References ===== | ===== References ===== | ||
~~REFNOTES~~ | ~~REFNOTES~~ |
exercises/2015_cecam_tutorial/neb.1440079046.txt.gz · Last modified: 2020/08/21 10:14 (external edit)