input_mixture.lmp

# created by fftool

# settings
variable myrand  equal 49303
variable mytemp  equal 300.0 #K
variable mypress equal 1.0   #atm.

units real
boundary p p p

atom_style full
bond_style harmonic
angle_style harmonic
special_bonds lj/coul 0.0 0.0 0.5

# remove hybrid if not necessary
pair_style lj/cut/coul/long 12.0 12.0
pair_modify shift yes mix arithmetic
kspace_style pppm 1.0e-4

read_data data.lmp


pair_coeff    1    1      0.100382     3.300000  # N4 N4
pair_coeff    2    2      0.100382     3.400000  # C5 C5
pair_coeff    3    3      0.380019     3.600000  # C6 C6
pair_coeff    4    4      0.086042     3.410000  # C1 C1
pair_coeff    5    5      0.611855     4.380000  # N2 N2
pair_coeff    6    6      0.437380     5.040000  # C3 C3
pair_coeff    7    7      1.125717     5.060000  # PF PF


neighbor 2.0 bin
# neigh_modify delay 0 every 1 check yes

timestep 2.0

# groups
group ACN          type  1 2 3
group cation       type  4 5 6
group anion        type  7
group fluid        type  1:7

minimize 1.0e-4 1.0e-6 100 1000
reset_timestep 0

# variables 
variable step equal step
variable time equal time
variable lx   equal lx
variable ly   equal ly
variable lz   equal lz

variable temp equal temp
variable pxx  equal pxx
variable pyy  equal pyy
variable pzz  equal pzz

variable atoms equal atoms

variable density equal density

variable Na      equal 6.022e23
variable IL_con  equal count(anion)/${Na}/lx/ly/lz*1e27
variable ACN_con equal count(ACN)/3/${Na}/lx/ly/lz*1e27

# computes
compute  fluid_temp fluid temp
variable fluid_temp equal c_fluid_temp

fix myshake   all  shake 0.0001 20 0 b 1 2 3 4 a 2

thermo_style custom step atoms c_fluid_temp press lx ly lz density v_IL_con v_ACN_con
thermo_modify flush yes
thermo 1000

#eq
velocity fluid create ${mytemp} ${myrand} mom yes rot yes

write_data result_atoms.data nofix
dump myatom all atom 10000 result_atoms.lammpstrj


fix log all print 1000 "${step} ${time} ${fluid_temp} ${atoms} ${pxx} ${pyy} ${pzz} ${lx} ${ly} ${lz} ${density} ${IL_con} ${ACN_con}" title "step time temp atoms pxx pyy pzz lx ly lz density IL_con ACN_con" file result_thermo.log screen no

fix mynpt     fluid npt temp ${mytemp} ${mytemp} 200 iso ${mypress} ${mypress} 2000
fix_modify    mynpt temp fluid_temp

run 10000000