units           real
dimension       3
boundary        p p p
atom_style      full

pair_style      lj/cut/coul/long 10.0
bond_style      harmonic
angle_style     harmonic

read_data       data.spce

molecule        h2omol H2O.txt

### Flexible SPC/E Potential Parameters ###
### Zhang et al., Fluid Phase Equilibria, 262 (2007) 210-216 ###
pair_coeff 1 1 0.1502629 3.1169
pair_coeff 1 2 0.0341116368 2.04845
pair_coeff 2 2 0.00774378 0.98

bond_coeff  1 176.864 0.9611
angle_coeff 1 42.1845 109.4712
kspace_style pppm 1.0e-4

fix mywidom all widom 10 20 0 29494 298 mol h2omol

fix 2 all nvt temp 298.0 298.0 100.0

neighbor 2.0 bin
neigh_modify delay 10 every 2 check yes


#run variables
timestep        0.5

thermo          10
thermo_style    custom step etotal pe temp press vol density f_mywidom[1] f_mywidom[2] f_mywidom[3]

run             100