1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
|
variable units index real
variable input_dir index .
variable data_file index ${input_dir}/data.fourmol
variable pair_style index 'zero 8.0'
variable bond_style index zero
variable angle_style index zero
variable dihedral_style index zero
variable improper_style index zero
atom_style full
atom_modify map array
neigh_modify delay 2 every 2 check no
units ${units}
timestep 0.1
pair_style ${pair_style}
bond_style ${bond_style}
angle_style ${angle_style}
dihedral_style ${dihedral_style}
improper_style ${improper_style}
read_data ${data_file}
dihedral_coeff *
improper_coeff *
|
