User Tools

Site Tools


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 revision Previous revision
exercises:2015_cecam_tutorial:neb [2015/08/20 14:50]
tmueller [Tasks]
exercises:2015_cecam_tutorial:neb [2015/08/20 14:51] (current)
tmueller [Part 2]
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 ยท Last modified: 2015/08/20 14:51 by tmueller