exercises:2015_ethz_mmm:nudged_elastic_band
Differences
This shows you the differences between two versions of the page.
| Next revision | Previous revisionNext revisionBoth sides next revision | ||
| exercises:2015_ethz_mmm:nudged_elastic_band [2015/02/06 17:49] – external edit 127.0.0.1 | exercises:2015_ethz_mmm:nudged_elastic_band [2015/02/13 13:01] – oschuett | ||
|---|---|---|---|
| Line 1: | Line 1: | ||
| ====== 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, | ||
| Line 261: | Line 261: | ||
| </ | </ | ||
| + | ===== Questions ===== | ||
| + | * Sketch the reaction profile for the two paths presented, reporting shape and activation energy. | ||
| + | * What are the major differences between the profiles? How do you think the result will change by adopting different number of replicas? | ||
exercises/2015_ethz_mmm/nudged_elastic_band.txt · Last modified: 2020/08/21 10:15 by 127.0.0.1