exercises:2015_pitt:gga
Differences
This shows you the differences between two versions of the page.
Both sides previous revisionPrevious revisionNext revision | Previous revisionNext revisionBoth sides next revision | ||
exercises:2015_pitt:gga [2015/02/27 08:31] – [Required Files] vondele | exercises:2015_pitt:gga [2015/03/02 15:54] – [Required Files] vondele | ||
---|---|---|---|
Line 91: | Line 91: | ||
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. | ||
<code - mode1.inp> | <code - mode1.inp> | ||
&GLOBAL | &GLOBAL |
exercises/2015_pitt/gga.txt · Last modified: 2020/08/21 10:15 by 127.0.0.1