# Liquid water RDFs and ADFs (~12 O-O-O/atom, ~1 O-H...O/atom)

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 & 
                          2 1 1  0.0 1.2  1.5 2.5   # O-O-O, O-H...O
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