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# ------------------------------- Run Section -------------------------------
dump            dumpeq1 all custom 50 traj_eq1_min.lammpstrj id mol type x y z ix iy iz
thermo_style    custom step temp press ke etotal enthalpy
thermo          50
thermo_modify   norm yes

velocity        all create 900.0 4928459 dist gaussian

# -- Equilibration: part 1: initial minimization --

minimize 1.0e-5 1.0e-7 100000 400000
undump          dumpeq1

write_data   system_after_eq1_min.data

# -- Equilibration part 2: reorienting the molecules (NVT) --

timestep        1.0
dump dumpeq2 all custom 200 traj_eq2_reorient.lammpstrj id mol type x y z ix iy iz

fix fxlan all langevin  900.0 900.0  120 48279
fix_modify fxlan energy yes
fix fxnve all nve

run             4000

velocity        all scale 900.0 sum yes

unfix fxlan
unfix fxnve

fix fxnvt all nvt temp 900.0 900.0 100.0
fix_modify fxnvt energy yes

run             10000
undump dumpeq2


write_data   system_after_eq2_reorient.data

unfix fxnvt


# -- equilibration part 3: Equilibrating the density (NPT) --

dump dumpeq3 all custom 200 traj_eq3_npt.lammpstrj id mol type x y z ix iy iz
fix fxnpt all npt temp 900.0 260.0 100.0 iso 500.0 500.0 1000.0 drag 2.0

timestep        1.0
run             20000

unfix fxnpt
fix fxnpt all npt temp 260.0 260.0 100.0 iso 500.0 1.0 1000.0 drag 2.0

timestep        1.0
run             100000

write_data   system_after_eq3_npt.data
2Â¥2019-05-05 10:07:04
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

Recycled

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ÒýÓûØÌû:
2Â¥: Originally posted by Recycled at 2019-05-05 10:07:04
ÕâÀïÊÇInÎļþÖеÄÔËÐв¿·Ö

# ------------------------------- Run Section -------------------------------
dump            dumpeq1 all custom 50 traj_eq1_min.lammpstrj id mol type x y z ix iy iz
the ...

ÕâÀïÊÇÄÜÁ¿¼ÆËãÏà¹ØµÄÉèÖà  

units real
    atom_style full
    bond_style harmonic
    angle_style harmonic
    dihedral_style opls
    improper_style harmonic
    pair_style lj/cut/coul/long 18.0 18.0
    pair_modify mix geometric tail yes
    special_bonds lj/coul 0.0 0.0 0.5
    kspace_style pppm 0.0001
3Â¥2019-05-05 10:08:31
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
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