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exercises:2015_cecam_tutorial:neb

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exercises:2015_cecam_tutorial:neb [2015/08/20 14:50] – [Tasks] tmuellerexercises:2015_cecam_tutorial:neb [2020/08/21 10:15] (current) – external edit 127.0.0.1
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 We perform a metadynamics simulation with two collective variables: the sum of C-H distances (CV1) and the  H-H distance (CV2). We perform a metadynamics simulation with two collective variables: the sum of C-H distances (CV1) and the  H-H distance (CV2).
 Walls have to be introduced to limit the range of variability of the two CVs. Walls have to be introduced to limit the range of variability of the two CVs.
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 +{{ :exercises:2015_cecam_tutorial:distances.jpg?direct&400 |}}
  
 To define the collective variables introduce a ''[[inp>FORCE_EVAL/SUBSYS/COLVAR|COLVAR]]'' card in the ''[[inp>FORCE_EVAL/SUBSYS|SUBSYS]]'' section of the first ''[[inp>FORCE_EVAL]]'': To define the collective variables introduce a ''[[inp>FORCE_EVAL/SUBSYS/COLVAR|COLVAR]]'' card in the ''[[inp>FORCE_EVAL/SUBSYS|SUBSYS]]'' section of the first ''[[inp>FORCE_EVAL]]'':
exercises/2015_cecam_tutorial/neb.1440082254.txt.gz · Last modified: (external edit)