in.butane.lang
3dfb44659028master

in.butane.lang
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			# 250 butane system for drude polarizability example (Langevin)

			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

			comm_modify vel yes

			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

			fix fLANG all langevin/drude ${vTEMP} 100.0 200611 ${vTEMP_D} 20.0 260514 zero yes
			fix fNPH all nve

			compute cTEMP all temp/drude

			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