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#LAMMPS input file
#to simulate bulk E3B3 water model
#####################################################################
variable samp_rate equal 10
variable thermo_rate equal 10
variable Wlat equal 3.10744 #for water density 0.997g/mL
variable L equal 3 #(L*2)^3 = Nmolec, L=3 -> N=216
variable equil equal 100
variable run equal 100
variable ts equal 2.0
variable Tdamp equal 100*${ts}
variable Pdamp equal 1000*${ts}
variable myT equal 298.0
variable myP equal 1.0
units real
atom_style full
dimension 3
boundary p p p
#############################################################################
#setup box
read_data e3b_box.data
#############################################################################
#set up potential
pair_style hybrid/overlay e3b 1 lj/cut/tip4p/long 1 2 1 1 0.1546 8.5
pair_modify table 0 table/disp 0 shift yes
bond_style harmonic
angle_style harmonic
kspace_style pppm/tip4p 1.0e-6
pair_coeff * * lj/cut/tip4p/long 0.0 0.0
pair_coeff 1 1 lj/cut/tip4p/long 0.1852 3.1589
pair_coeff * * e3b preset 2015
#potential coeffs aren't too important since will be rigid anyways
bond_coeff 1 554.13 0.9572
angle_coeff 1 45.769 104.52
#############################################################################
#setup for run
thermo ${thermo_rate}
thermo_style custom step vol temp epair pe etotal press density
timestep ${ts}
run_style verlet
neighbor 2.0 bin
neigh_modify every 1 delay 3 check yes
#############################################################################
#dump positions only in first batch run
#dump 7 all custom ${samp_rate} dump.lammpstrj id x y z
#dump_modify 7 sort id
#############################################################################
#initialize velocity and rigid constraint
fix rigid all shake 1.0e-8 100 0 b 1 a 1 t 1 2
velocity all create ${myT} 15856 dist gaussian rot yes mom yes
#scale velocity
run 0
velocity all scale ${myT}
compute e3b all pair e3b
fix e3b all ave/time 1 1 ${thermo_rate} c_e3b c_e3b[*] &
file e3b.txt title2 "step pe_e3b pe_e2 pe_ea pe_eb pe_ec"
#############################################################################
#equilibrate bulk water at NVT
fix 1 all nvt temp ${myT} ${myT} ${Tdamp}
run ${equil}
#############################################################################
#run at NVT
#dump 1 all custom ${samp_rate} dump.lammpstrj id x y z type
#dump_modify 1 sort id
run ${run}
# write_restart lammps.restart
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