Skip to content

graceday/coord_env_backup

Repository files navigation

Coord environment analysis tool

  • Reads in a LAMMPS .data file and analysis carbon coordination environment
  • coord_env produces table of coord no vs frequency having excluded any atoms within 1.6Å of the box boundary
  • v2 improves on this to count all atoms within the box
  • v3 takes slices and makes a distr fn
  • v4 makes a lammpstrj file to visualise
  • v5 is modified to deal with a box which does not have one vertex at the origin
  • cumulative_v2 is similarly a modified version, which works for a box located anywhere on the cartesian axes and sweeps across this in slices to generate a profile of proportions of 3 and 4 coordinate C atoms

About

No description, website, or topics provided.

Resources

Stars

Watchers

Forks

Releases

No releases published

Packages

 
 
 

Contributors

Languages