CHILL+ on a cubic lattice¶

Figshare: CHILL LAMMPS Trajectory (mW_cubic.lammpstrj, 4096 type-1 mW sites of ice Ic). CHILL+ labels every site cubic on that lattice. nucleation.lammpstrj is a different figshare deposit.

The 1.x driver (yodaStruct -c, conf.yaml, lua_inputs/) is gone. Use seams, pydseams, or require("dseams").

CLI¶

seams chill-plus mW_cubic.lammpstrj --cutoff 3.5 --type 1

Counts print to stdout (cubic, hexagonal, water, interfacial, clathrate, interClathrate, reCubic, reHex, unclassified).

Python¶

import pydseams as ds

frame = ds.read("mW_cubic.lammpstrj")
print(frame.chill_plus())

Lua¶

local dseams = require("dseams")
local cloud = dseams.read("mW_cubic.lammpstrj", {type = 1})
print(dseams.chill_plus(cloud, {cutoff = 3.5}))

Books: seams CLI, pydseams, dseams.

References¶

1. Nguyen, A. H.; Molinero, V. J. Phys. Chem. B 2015, 119, 9369. doi:10.1021/jp510289t