forked from lijiext/lammps
32 lines
683 B
Plaintext
32 lines
683 B
Plaintext
# Axilrod-Teller-Muto potential example
|
|
|
|
variable x index 1
|
|
variable y index 1
|
|
variable z index 1
|
|
|
|
variable xx equal 10*$x
|
|
variable yy equal 10*$y
|
|
variable zz equal 10*$z
|
|
|
|
units lj
|
|
atom_style atomic
|
|
|
|
lattice fcc 0.65
|
|
region box block 0 ${xx} 0 ${yy} 0 ${zz}
|
|
create_box 1 box
|
|
create_atoms 1 box
|
|
|
|
pair_style hybrid/overlay lj/cut 4.5 atm 4.5 2.5
|
|
pair_coeff * * lj/cut 1.0 1.0
|
|
pair_coeff * * atm * 0.072
|
|
|
|
mass * 1.0
|
|
velocity all create 1.033 12345678 loop geom
|
|
|
|
fix 1 all nvt temp 1.033 1.033 0.05
|
|
|
|
timestep 0.002
|
|
thermo 5
|
|
|
|
run 25
|