23 lines
428 B
Plaintext
23 lines
428 B
Plaintext
# MDI engine script to process a series of evaulate, run, minimize commands
|
|
|
|
units lj
|
|
atom_style atomic
|
|
|
|
lattice fcc 0.8442
|
|
region box block 0 1 0 1 0 1
|
|
create_box 1 box
|
|
mass 1 1.0
|
|
|
|
pair_style lj/cut 2.5
|
|
pair_coeff 1 1 1.0 1.0 2.5
|
|
|
|
neighbor 0.3 bin
|
|
neigh_modify delay 0 every 1 check yes
|
|
|
|
fix 1 all nve
|
|
|
|
thermo 10
|
|
|
|
mdi engine
|
|
|