forked from lijiext/lammps
63 lines
1.7 KiB
Plaintext
63 lines
1.7 KiB
Plaintext
# 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
|