msi2lmp

A matlab script translate '.car' file to the '.data' file.

'.car' file can be exported from Materials Studio.

'.data' file can be read by LAMMPS through 'read_data' command.

Note that in LAMMPS, the atom style should be atomic.

For more style ,you can read LAMMPS document for more imformation and recomposed this script by yourself.

In this script, hBN is taken for an example.

Name		Name	Last commit message	Last commit date
Latest commit History 9 Commits
functions		functions
README.md		README.md
Untitled.asv		Untitled.asv
aiii.sh		aiii.sh
car2lmp_BN.m		car2lmp_BN.m
draw_local_spectral.m		draw_local_spectral.m
draw_part_ratio.m		draw_part_ratio.m
draw_vacf_pdos.m		draw_vacf_pdos.m
dump2car.m		dump2car.m
fit_size_effect.m		fit_size_effect.m
hBN.car		hBN.car
local_ratio.asv		local_ratio.asv
local_ratio.m		local_ratio.m
overlap_coefficent.asv		overlap_coefficent.asv
overlap_coefficent.m		overlap_coefficent.m
participating_ratio.m		participating_ratio.m
pdos_vall.m		pdos_vall.m
pdos_vall_sz.m		pdos_vall_sz.m
plot_kappa_thermostat.m		plot_kappa_thermostat.m
plot_kappa_thermostat_fitting.m		plot_kappa_thermostat_fitting.m
plot_kappa_thermostat_fitting_size.m		plot_kappa_thermostat_fitting_size.m
plot_nemd_oneblock.m		plot_nemd_oneblock.m
read_defect_postion.m		read_defect_postion.m
read_dump.m		read_dump.m
read_dump_unsure_frame.m		read_dump_unsure_frame.m
size_effect.m		size_effect.m
test_part_ratio.m		test_part_ratio.m
write_bash_file.m		write_bash_file.m
write_bat_file.m		write_bat_file.m
write_infile.m		write_infile.m
write_pdos_xlsx.asv		write_pdos_xlsx.asv
write_pdos_xlsx.m		write_pdos_xlsx.m