input.SOLVATE.lammps

# LAMMPS input file
variable tem equal 300
# initial
units real
atom_style full
bond_style harmonic
angle_style harmonic
dihedral_style opls
improper_style harmonic
boundary p p p
pair_style lj/cut/tip4p/long 1 2 1 1 0.105 10.0
kspace_style pppm/tip4p 1.0e-4
pair_modify mix arithmetic tail yes
special_bonds lj/coul 0.0 0.0 0.5 angle yes
# import data
read_data graphite.data
include PARM_FLEXCO2.lammps
# insert molecules
region insert block -10 10 -12 12 -18 18
# insert single CO2
lattice sc 4.5 origin 0.5 0.5 0.5
molecule co2_mol CO2_TRAPPE.txt
create_atoms 0 region insert mol co2_mol 464563
# insert bulk water
lattice sc 4.5 origin 0.0 0.0 0.0
molecule h2o_mol H2O_TIP4P.txt
create_atoms 0 region insert mol h2o_mol 545474
# output
dump dp1 all atom 1000 solvate.lammpstrj
thermo 1000
# group
group h2o type 1 2
group co2 type 3 4
group car type 5
# use nve/limit to tame the molecules
fix mynve all nve/limit 0.1
# cancel momuntum to avoid drift
fix mymom all momentum 50 linear 0 0 1
# dynamics water
compute th2o h2o temp
fix myber1 h2o temp/berendsen ${tem} ${tem} 100
fix_modify myber1 temp th2o
fix myshk h2o shake 1.0e-4 200 0 b 1 a 1 mol h2o_mol 
# dynamics co2
compute tco2 co2 temp
fix myber2 co2 temp/berendsen ${tem} ${tem} 100
fix_modify myber2 temp tco2
# dynamics carbon
compute tcar car temp
fix myber3 car temp/berendsen ${tem} ${tem} 100
fix_modify myber3 temp tcar
# dynamics all
timestep 0.5
run 5000
timestep 1.0
unfix mynve
fix mynve all nve
run 20000
unfix mynve 
unfix myber1
unfix myber2
unfix myber3
fix mynpt all npt temp ${tem} ${tem} 100 aniso 1 1 1000
run 200000
write_data solvated.data