events:2016_summer_school:qmmm
Differences
This shows you the differences between two versions of the page.
Both sides previous revisionPrevious revisionNext revision | Previous revision | ||
events:2016_summer_school:qmmm [2018/05/29 22:02] – mwatkins | events:2016_summer_school:qmmm [2020/08/21 10:15] (current) – external edit 127.0.0.1 | ||
---|---|---|---|
Line 84: | Line 84: | ||
Well known method is QMMM, one main strand arose from the bio community - aiming to accurately model active sites in proteins | Well known method is QMMM, one main strand arose from the bio community - aiming to accurately model active sites in proteins | ||
- | {{ exercises: | + | {{exercises: |
typically the active site was surrounded by a finite number of classical point charges | typically the active site was surrounded by a finite number of classical point charges | ||
Line 96: | Line 96: | ||
An attractive feature of CP2K's QMMM implementation is that it can be fully periodic, or anything from a cluster to a 3D system. | An attractive feature of CP2K's QMMM implementation is that it can be fully periodic, or anything from a cluster to a 3D system. | ||
- | {{exercises: | + | {{exercises: |
{{ exercises: | {{ exercises: | ||
Line 231: | Line 230: | ||
see this [[https:// | see this [[https:// | ||
- | ## Input files | + | ===== Input files ===== |
- | Example setup for KCl that we used [here](https:// | + | Example setup for KCl that we used [[https:// |
{{https:// | {{https:// |
events/2016_summer_school/qmmm.1527631357.txt.gz · Last modified: 2020/08/21 10:14 (external edit)