CP2K Open Source Molecular Dynamics

User Tools

Site Tools

Trace:
exercises:2015_cecam_tutorial:neb

Differences

This shows you the differences between two versions of the page.

Link to this comparison view

Both sides previous revisionPrevious revision
Last revisionBoth sides next revision
exercises:2015_cecam_tutorial:neb [2015/08/20 14:50] – [Tasks] tmuellerexercises:2015_cecam_tutorial:neb [2015/08/20 14:51] – [Part 2] tmueller
Line 416: Line 416:
 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.
 +
 +{{ :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.txt · Last modified: 2020/08/21 10:15 by 127.0.0.1