mirror of https://github.com/lammps/lammps.git
44 lines
1.0 KiB
Plaintext
44 lines
1.0 KiB
Plaintext
|
units real
|
||
|
|
atom_style full
|
||
|
|
|
||
|
|
read_data data.spce
|
||
|
|
|
||
|
|
pair_style lj/cut/coul/long 12.0 12.0
|
||
|
|
pair_coeff * * 0.0 1.0
|
||
|
|
pair_coeff 1 1 0.15535 3.166
|
||
|
|
kspace_style pppm 1.0e-6
|
||
|
|
|
||
|
|
bond_style harmonic
|
||
|
|
angle_style harmonic
|
||
|
|
dihedral_style none
|
||
|
|
improper_style none
|
||
|
|
|
||
|
|
bond_coeff 1 1000.00 1.000
|
||
|
|
angle_coeff 1 100.0 109.47
|
||
|
|
|
||
|
|
# need to set bond/angle inclusion to > 0.0
|
||
|
|
# so that intramolecular pairs are included in neighbor lists (required for second ADF)
|
||
|
|
special_bonds lj/coul 1.0e-100 1.0e-100 1.0
|
||
|
|
|
||
|
|
neighbor 2.0 bin
|
||
|
|
timestep 2.0
|
||
|
|
neigh_modify every 1 delay 2 check yes
|
||
|
|
|
||
|
|
fix 1 all shake 0.0001 20 0 b 1 a 1
|
||
|
|
fix 2 all nvt temp 300.0 300.0 100.0
|
||
|
|
|
||
|
|
velocity all create 300.0 6244325
|
||
|
|
|
||
|
|
thermo 100
|
||
|
|
run 500
|
||
|
|
|
||
|
|
reset_timestep 0
|
||
|
|
|
||
|
|
compute gofr all rdf 100 1 1 2 2 1 2 # O-O, H-H, O-H
|
||
|
|
compute gofa all adf 45 1 1 1 2.0 3.5 2.0 3.5 &
|
||
|
|
1 2 1 0.0 1.2 1.5 2.5
|
||
|
|
fix rdf all ave/time 100 10 1000 c_gofr[*] file spce-rdf.dat mode vector
|
||
|
|
fix adf all ave/time 10 100 1000 c_gofa[*] file spce-adf.dat mode vector
|
||
|
|
|
||
|
|
run 1000
|