CP2K Open Source Molecular Dynamics

User Tools

Site Tools

Trace:
exercises:2014_ethz_mmm:nacl_md

Differences

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

Link to this comparison view

Both sides previous revisionPrevious revision
Next revisionBoth sides next revision
exercise:nacl_md [2014/05/30 13:09] – oschuettexercise:nacl_md [2014/05/30 13:38] – oschuett
Line 6: Line 6:
 This can be done in the following way: This can be done in the following way:
   - Load the trajectory with VMD   - Load the trajectory with VMD
-  - Setup the box through the $g(r)$-menu.+  - Select ''Extensions'' -> ''Analysis'' -> ''Radial Pair Distribution Function'' from the menu 
 +  - Within the $g(r)$-dialog select ''Utilities'' -> ''Set unit cell dimensions'' from the menu 
 +  - Set the lengths a,b, and c to the value 12.413800, and click ''Set unit cell'' 
 +  - Close the $g(r)$-dialog
   - Fold back periodic images by typing: ''pbc wrap -centersel "element Na" -center com -all''   - Fold back periodic images by typing: ''pbc wrap -centersel "element Na" -center com -all''
   - Select ''Mouse'' -> ''Label'' -> ''Bonds'' from the menu   - Select ''Mouse'' -> ''Label'' -> ''Bonds'' from the menu
exercises/2014_ethz_mmm/nacl_md.txt · Last modified: 2020/08/21 10:15 by 127.0.0.1