CP2K Open Source Molecular Dynamics

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events:2016_summer_school:qmmm [2018/05/29 22:03] – mwatkinsevents:2016_summer_school:qmmm [2018/06/02 13:16] – [QM/MM] mwatkins
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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:2016_summer_school:rhodopsin.png?320}}+{{exercises:2016_summer_school:rhodopsin.png?320}}
  
 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:2016_summer_school:qmmm_island.png?320 | 3D system}}  +{{exercises:2016_summer_school:qmmm_island.png?320 | 3D system }} 
 {{ exercises:2016_summer_school:qmmm_sandwich.png?320|2D sandwich system}}  {{ exercises:2016_summer_school:qmmm_sandwich.png?320|2D sandwich system}} 
  
events/2016_summer_school/qmmm.txt · Last modified: 2020/08/21 10:15 by 127.0.0.1