events:2016_summer_school:qmmm
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events:2016_summer_school:qmmm [2018/05/29 22:03] – mwatkins | events:2016_summer_school:qmmm [2020/08/21 10:15] (current) – external edit 127.0.0.1 | ||
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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 | ||
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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: | ||
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===== 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.1527631391.txt.gz · Last modified: 2020/08/21 10:14 (external edit)