9659cf6739
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9561 f3b2605a-c512-4ea7-a41b-209d697bcdaa
24 lines
401 B
Plaintext
24 lines
401 B
Plaintext
# REAX potential for AuO system
|
|
# .....
|
|
|
|
units real
|
|
|
|
atom_style charge
|
|
read_data data.AuO
|
|
|
|
pair_style reax/c lmp_control
|
|
pair_coeff * * ffield.reax.AuO O Au
|
|
|
|
neighbor 2 bin
|
|
neigh_modify every 10 delay 0 check no
|
|
|
|
fix 1 all nve
|
|
fix 2 all qeq/reax 1 0.0 10.0 1e-6 param.qeq
|
|
fix 3 all temp/berendsen 500.0 500.0 100.0
|
|
|
|
timestep 0.25
|
|
|
|
dump 1 all atom 30 dump.reax.auo
|
|
|
|
run 100
|