exercises:2015_pitt:gga
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| Both sides previous revisionPrevious revisionNext revision | Previous revisionNext revisionBoth sides next revision | ||
| exercises:2015_pitt:gga [2015/02/27 08:40] – [Required Files] vondele | exercises:2015_pitt:gga [2015/03/02 15:54] – [Required Files] vondele | ||
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| In order to compute the relative stability of mode1 and mode2, both configurations need to be geometry optimized. | In order to compute the relative stability of mode1 and mode2, both configurations need to be geometry optimized. | ||
| - | To do so, turn of the generation of cubes (''& | + | To do so, turn off the generation of cubes (''& |
| input topics: | input topics: | ||
| Line 112: | Line 112: | ||
| What can you say about the hydrogen bond to the surface, relative acidity of the two oxygens ? | What can you say about the hydrogen bond to the surface, relative acidity of the two oxygens ? | ||
| Note that, in order to be statistically relevant, longer trajectories should be employed, and surface slab thickness will play an important role. Also compare to Fig. 7 of the paper referenced. | Note that, in order to be statistically relevant, longer trajectories should be employed, and surface slab thickness will play an important role. Also compare to Fig. 7 of the paper referenced. | ||
| - | ===== Required Files ===== | + | ====== Required Files ====== |
| (right) click on the filename to download to your local machine. | (right) click on the filename to download to your local machine. | ||
exercises/2015_pitt/gga.txt · Last modified: 2020/08/21 10:15 by 127.0.0.1