Try-Lammps-ReaxFF

An MD Experiment about ReaxFF.

Files

CH4_O2.car, generated with Material Studio, with 10 CH4 & 20 O2 inside
CH4_O2.lammpstrj, generated with VMD, contains the coordinates of atoms
CH4_O2_processed.lammpstrj.csv, swapped the atom type of H and O, and inserted a column with value 1.0, generated with process_lammpstrj.py
my_data.CHO, atoms replaced with data in CH4_O2_processed.lammpstrj.csv
my_in.CHO, add fix and set number of timesteps to run as 5e+6
my_species.out, output file
my_species_processed.csv, processed output file, concats all the tables in my_species.out, generated with process_species.py

Name		Name	Last commit message	Last commit date
Latest commit History 5 Commits
.gitignore		.gitignore
CH4.pdb		CH4.pdb
CH4_O2.car		CH4_O2.car
CH4_O2.lammpstrj		CH4_O2.lammpstrj
CH4_O2_processed.lammpstrj.csv		CH4_O2_processed.lammpstrj.csv
LICENSE		LICENSE
O2.pdb		O2.pdb
README.md		README.md
my_data.CHO		my_data.CHO
my_in.CHO		my_in.CHO
my_species.out		my_species.out
my_species_processed.csv		my_species_processed.csv
process_lammpstrj.py		process_lammpstrj.py
process_species.py		process_species.py