Arquivo in.lmp do tutorial do LAMMPS- água e etanol

# created by fftool

units real
boundary p p p

atom_style full
bond_style harmonic
angle_style harmonic
dihedral_style opls

special_bonds lj/coul 0.0 0.0 0.5

pair_style hybrid lj/cut/coul/long 12.0 12.0
pair_modify mix geometric tail yes
kspace_style pppm 1.0e-5

read_data data.lmp
# read_restart restart1.lmp

pair_coeff 1 1 lj/cut/coul/long 0.065999 3.500000 # C3H C3H
pair_coeff 2 2 lj/cut/coul/long 0.065999 3.500000 # CTO CTO
pair_coeff 3 3 lj/cut/coul/long 0.030000 2.500000 # H H
pair_coeff 4 4 lj/cut/coul/long 0.170000 3.120000 # OH OH
pair_coeff 5 5 lj/cut/coul/long 0.000000 0.000000 # HO HO
pair_coeff 6 6 lj/cut/coul/long 0.000000 0.000000 # Hw Hw
pair_coeff 7 7 lj/cut/coul/long 0.155425 3.165500 # Ow Ow

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

fix SHAKE all shake 0.0001 20 0 b 2 4 5 a 6

neighbor 2.0 bin
# neigh_modify delay 0 every 1 check yes

timestep 0.8

variable TK equal 300.0
variable PBAR equal 1.0

velocity all create ${TK} 12345

fix TPSTAT all npt temp ${TK} ${TK} 100 iso ${PBAR} ${PBAR} 1000

thermo_style custom step cpu etotal ke pe evdwl ecoul elong temp press vol density
thermo 100

dump TRAJ all custom 500 dump.lammpstrj id mol type element q xu yu zu ix iy iz
dump_modify TRAJ element C C H O H H O

variable t equal time
compute MSD all msd com yes
variable msd equal c_MSD[4]
fix PRMSD all print 2000 “${t} ${msd}” file msd.lammps screen no

variable vinst equal vol
fix VAVG all ave/time 10 2500 25000 v_vinst

#restart 10000 restart1.lmp restart2.lmp

run 200000

variable lscale equal (f_VAVG/v_vinst)^(1.0/3.0)
print “scaling coordinates by ${lscale}”
change_box all x scale ${lscale} y scale ${lscale} z scale ${lscale} remap

unfix VAVG
unfix TPSTAT
fix TSTAT all nvt temp ${TK} ${TK} 100

run 200000

write_data data.eq.lmp