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# ------------------------------- Initialization Section --------------------
atom_style full
units real
bond_style harmonic
angle_style harmonic
dihedral_style opls
improper_style harmonic
pair_style lj/cut/coul/long 10.0 10.0
pair_modify mix geometric
special_bonds lj/coul 0.0 0.0 0.5
kspace_style pppm 0.0001
# ------------------------------- Atom Definition Section -------------------
read_data lammps_data_file.data
# ------------------------------- Settings Section --------------------------
pair_coeff 1 1 0.076 3.55
pair_coeff 2 2 0.03 2.42
pair_coeff 1 2 0.05 2.90
bond_coeff 1 340.0 1.08
bond_coeff 2 549.0 1.34
angle_coeff 1 35.0 117.0
angle_coeff 2 35.0 120.0
dihedral_coeff 1 0.0 14.0 0.0 0.0
improper_coeff 1 15.0 180.0
set type 1 charge -0.23
set type 2 charge 0.115
# ------------------------------- Run Section -------------------------------
# -- Equilibration: part 1: initial minimization --
# Note: In general, it's always a good idea to minimize the system at first.
minimize 1.0e-5 1.0e-7 100000 400000
# -- Equilibration part 2: temperature equilibration (NVT) --
dump dumpeq1 all custom 50 traj.lammpstrj id mol type x y z ix iy iz
thermo_style custom step temp pe etotal epair ebond eangle edihed press vol
thermo 50
thermo_modify norm yes
timestep 1.0
group gEthylenes type 1 2
#fix fHCbonds gEthylenes rattle 0.0001 20 10 b 1 <-- Commenting out
fix fHCbonds gEthylenes shake 0.0001 20 10 b 1 #<-- (Try "fix shake" instead)
fix fxlan all langevin 900.0 900.0 120 48279
fix fxnve all nve
run 10000
write_data system_after_nvt.data
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