exercises:2015_ethz_mmm:nudged_elastic_band
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| exercises:2015_ethz_mmm:nudged_elastic_band [2015/02/12 13:29] – oschuett | exercises:2015_ethz_mmm:nudged_elastic_band [2015/02/13 13:01] – oschuett | ||
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| ====== Nudged Elastic Band ====== | ====== Nudged Elastic Band ====== | ||
| - | In this exercise you will compute the energy profile for a simple reaction in a planar cluster of 7 Ar atoms, by using the NEB method. | + | In this exercise you will compute the energy profile for a simple reaction in a planar cluster of 7 Ar atoms by using the NEB method. |
| The NEB method requires at least the starting and the ending configuration between which the path is to be computed. In addition is good to add a guess of the intermediate configuration. This is useful in particular when two or more reaction paths are possible and you want to compute the activation energy of a determined path. By adding the desired intermediate configuration, | The NEB method requires at least the starting and the ending configuration between which the path is to be computed. In addition is good to add a guess of the intermediate configuration. This is useful in particular when two or more reaction paths are possible and you want to compute the activation energy of a determined path. By adding the desired intermediate configuration, | ||
exercises/2015_ethz_mmm/nudged_elastic_band.txt · Last modified: 2020/08/21 10:15 by 127.0.0.1