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lammps/examples/USER/drude/ethanol/in.ethanol.nh
87e06310cb52lammm-master

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in.ethanol.nh
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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 2.600 8.0
kspace_style pppm 1.0e-4
read_data data.ethanol
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 CTO
pair_coeff 1 3 lj/cut/coul/long 0.044496 2.958040 # C3H H
pair_coeff 1 4 lj/cut/coul/long 0.105921 3.304542 # C3H OH
pair_coeff 1 5 lj/cut/coul/long 0.000000 0.000000 # C3H HO
pair_coeff 2 2 lj/cut/coul/long 0.065997 3.500000 # CTO CTO
pair_coeff 2 3 lj/cut/coul/long 0.044496 2.958040 # CTO H
pair_coeff 2 4 lj/cut/coul/long 0.105921 3.304542 # CTO OH
pair_coeff 2 5 lj/cut/coul/long 0.000000 0.000000 # CTO HO
pair_coeff 3 3 lj/cut/coul/long 0.029999 2.500000 # H H
pair_coeff 3 4 lj/cut/coul/long 0.071413 2.792848 # H OH
pair_coeff 3 5 lj/cut/coul/long 0.000000 0.000000 # H HO
pair_coeff 4 4 lj/cut/coul/long 0.169996 3.120000 # OH OH
pair_coeff 4 5 lj/cut/coul/long 0.000000 0.000000 # OH HO
pair_coeff 5 5 lj/cut/coul/long 0.000000 0.000000 # HO HO
pair_coeff * 6*8 lj/cut/coul/long 0.000000 0.000000 # No lj for drudes
pair_coeff 1 1 thole 2.051000
pair_coeff 1 2 thole 1.580265
pair_coeff 1 4 thole 1.416087
pair_coeff 1 6 thole 2.051000
pair_coeff 1 7 thole 1.580265
pair_coeff 1 8 thole 1.416087
pair_coeff 2 2 thole 1.217570
pair_coeff 2 4 thole 1.091074
pair_coeff 2 6 thole 1.580265
pair_coeff 2 7 thole 1.217570
pair_coeff 2 8 thole 1.091074
pair_coeff 4 4 thole 0.977720
pair_coeff 4 6 thole 1.416087
pair_coeff 4 7 thole 1.091074
pair_coeff 4 8 thole 0.977720
pair_coeff 6 6 thole 2.051000
pair_coeff 6 7 thole 1.580265
pair_coeff 6 8 thole 1.416087
pair_coeff 7 7 thole 1.217570
pair_coeff 7 8 thole 1.091074
pair_coeff 8 8 thole 0.977720
group gETHANOL molecule 1:250
group gATOMS type 1 2 3 4 5
group gDRUDES type 6 7 8
neighbor 2.0 bin
variable vTEMP equal 300.0
variable vTEMP_D equal 1.0
variable vPRESS equal 1.0
velocity gATOMS create ${vTEMP} 12345
velocity gDRUDES create ${vTEMP_D} 12345
fix fDRUDE all drude C C N C N D D D
fix fSHAKE gATOMS shake 0.0001 20 0 b 2 3 5
comm_modify vel yes
compute cTEMP_ATOM gATOMS temp
compute cTEMP all temp/drude
fix fDTDIR all drude/transform/direct
fix fNPT gATOMS npt temp ${vTEMP} ${vTEMP} 100 iso ${vPRESS} ${vPRESS} 500
fix_modify fNPT temp cTEMP_ATOM press thermo_press
fix fNVT gDRUDES nvt temp ${vTEMP_D} ${vTEMP_D} 100.0
fix fDTINV all drude/transform/inverse
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 20
timestep 0.5
run 2000
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