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in.mbpol2023.water_box
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variable temp equal 298.0 # simulation temperature
variable dt equal 0.2
variable pressure equal 1
variable thermo_freq equal 20
variable dump_freq equal 20
processors * * * map xyz
units real
atom_style full
boundary p p p
read_data data.system
group h2o type 1 2
## Bonded styles ##
bond_style none
angle_style none
dihedral_style none
improper_style none
#bond_coeff 1 0.0 0.0
#angle_coeff 1 0.0 0.0
## LJ ##
pair_style mbx 9.0
pair_modify tail yes
#MBX-water
pair_coeff 1 1 0.0 0.0
pair_coeff 1 2 0.0 0.0
pair_coeff 2 2 0.0 0.0
neighbor 2.0 bin
neigh_modify every 1 delay 10 check yes
timestep ${dt}
compute mbx all pair mbx
variable e1 equal c_mbx[1]
variable e2 equal c_mbx[2]
variable e3 equal c_mbx[3]
variable ebuck equal c_mbx[4]
variable edisp equal c_mbx[5]
variable eele equal c_mbx[6]
variable etot equal c_mbx[7]
thermo_style custom step time temp etotal pe temp press vol density lx
thermo ${thermo_freq}
thermo_modify flush yes
#fix wshake water shake 1e-5 50 0 b 14 a 24 mol h2o
fix mynvt all nvt temp ${temp} ${temp} $(100.0*dt) tchain 4
#fix mynpt all npt temp ${temp} ${temp} $(100.0*dt) iso ${pressure} ${pressure} $(1000.0*dt) tchain 4
#fix nve all nve
fix 3 all mbx 1 h2o_2c3b4a 1 2 3 1 2 2 json mbx.json #print/settings print/dipoles
#variable dipx atom f_3[7]/0.2081943
#variable dipy atom f_3[8]/0.2081943
#variable dipz atom f_3[9]/0.2081943
#variable dipnorm atom sqrt(f_3[7]*f_3[7]+f_3[8]*f_3[8]+f_3[9]*f_3[9])/0.2081943
#fix 3 all npt temp 298.0 298.0 $(250.0*dt) iso 1.0 1.0 $(1000.0*dt)
#fix 4 mof npt temp 298.0 298.0 $(250.0*dt) iso 1.0 1.0 $(1000.0*dt)
#fix 5 water gcmc 100 100 0 0 54341 ${temp} ${mu} ${disp} mol h2o tfac_insert ${tfac} group water shake wshake
#fix nvt all nvt temp 300.0 300.0 1.0
#fix 3 all npt temp 298.0 298.0 $(10.0*dt) iso 1.0 1.0 $(100.0*dt)
#velocity all create ${temp} 428879 rot yes dist gaussian
#velocity all zero linear
#velocity all zero angular
dump 1 all custom ${dump_freq} traj.lammpstrj id type x y z vx vy vz
#dump dip all custom ${dump_freq} dump.dipoles id type v_dipx v_dipy v_dipz v_dipnorm
dump_modify 1 sort id
#dump_modify dip sort id
restart 500 restart.inter.1 restart.inter.2
run 250000
write_data final.data nocoeff
write_restart restart.inter