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lammps/examples/USER/drude/butane/in.butane.nh
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in.butane.nh
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# 250 butane system for drude polarizability example (Nose-Hoover)
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/overlay lj/cut/coul/long 8.0 8.0 thole 2.089 8.0
pair_modify mix geometric tail yes
kspace_style pppm 1.0e-4
read_data data.butane
group gBUTANE molecule 1:250
group gCORES type 1 2 3
group gDRUDES type 4 5
pair_coeff 1 1 lj/cut/coul/long 0.065997 3.500000 # C3H C3H
pair_coeff 1 2 lj/cut/coul/long 0.065997 3.500000 # C3H C2H
pair_coeff 1 3 lj/cut/coul/long 0.044496 2.958040 # C3H H
pair_coeff 2 2 lj/cut/coul/long 0.065997 3.500000 # C2H C2H
pair_coeff 2 3 lj/cut/coul/long 0.044496 2.958040 # C2H H
pair_coeff 3 3 lj/cut/coul/long 0.029999 2.500000 # H H
pair_coeff * 4*5 lj/cut/coul/long 0.000000 0.000000 # No lj for drudes
pair_coeff 1 * thole 1.368000
pair_coeff 2 * thole 1.368000
pair_coeff 4 * thole 1.368000
pair_coeff 5 * thole 1.368000
neighbor 2.0 bin
variable vTEMP equal 260.0
variable vTEMP_D equal 1.0
variable vPRESS equal 1.0
velocity gCORES create ${vTEMP} 12345
velocity gDRUDES create ${vTEMP_D} 12345
fix fDRUDE all drude C C N D D
fix fSHAKE gCORES shake 0.0001 20 0 b 2 4
comm_modify vel yes
compute cTEMP_CORE gCORES temp/com
compute cTEMP all temp/drude
fix fDIRECT all drude/transform/direct
fix fNVT1 gCORES nvt temp ${vTEMP} ${vTEMP} 100.0
fix fNVT2 gDRUDES nvt temp ${vTEMP_D} ${vTEMP_D} 20.0
fix fINVERSE all drude/transform/inverse
fix fMOMENTUM all momentum 100 linear 1 1 1
thermo_style custom step cpu etotal ke temp pe ebond eangle edihed eimp evdwl ecoul elong press vol c_cTEMP[1] c_cTEMP[2]
thermo 50
timestep 0.5
run 2000
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