/ice_maker

generate initial configuration of ice for molecular dynamics simulations

Primary LanguagePython

Ice Maker

Ice Maker generates initial configuration of ice for molecular dynamics simulations.

How to use

$ cd ice_maker
$ python mk_iceSd.py

Notes

  • dimer_cis.data and dimer_trans.data are the unit cells
  • possible_stacking.py generates possible_stacking_blank.json (LAMMPS data files under all_stacking)
  • possible_stacking.json has manually entered cubic/hexagonal info
  • mk_iceSd.py uses possible_stacking.json to generate valid iceSD of specified number of layers that is also periodic
  • unit_IceSd_111.data is the output file, header has the stacking info and cubic/hexagonal composition