forked from lijiext/lammps
20 lines
609 B
Plaintext
20 lines
609 B
Plaintext
#ci-reax potential for CH systems with tabulated ZBL correction
|
|
atom_style charge
|
|
units real
|
|
|
|
read_data CH4.dat
|
|
|
|
pair_style hybrid/overlay reax/c control checkqeq no table linear 11000
|
|
pair_coeff * * reax/c ffield.ci-reax.CH C H
|
|
pair_coeff 1 1 table ci-reaxFF_ZBL.dat CC_cireaxFF
|
|
pair_coeff 1 2 table ci-reaxFF_ZBL.dat CH_cireaxFF
|
|
pair_coeff 2 2 table ci-reaxFF_ZBL.dat HH_cireaxFF
|
|
|
|
timestep 0.25
|
|
fix 1 all nve
|
|
fix 2 all temp/berendsen 500.0 500.0 100.0
|
|
|
|
#dump 1 all atom 30 dump.ci-reax.lammpstrj
|
|
|
|
run 3000
|