57 lines
1.1 KiB
Plaintext
57 lines
1.1 KiB
Plaintext
# two LJ particles
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units real
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boundary p p p
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atom_style charge
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pair_style lj/cut/coul/long/soft 1.0 0.0 0.0 12.0 12.0
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region box block -15.0 15.0 -15.0 15.0 -15.0 15.0
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create_box 2 box
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# just two atoms...
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#create_atoms 1 single 0.0 0.0 0.0
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## create_atoms 2 single 3.36738 0.0 0.0
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#create_atoms 2 single 6.0 0.0 0.0
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# ...or a few on a lattice
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lattice bcc 5.0
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create_atoms 1 box basis 1 1 basis 2 2
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mass 1 12.011
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mass 2 12.011
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pair_coeff 1 1 0.1 3.0 1.0
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pair_coeff 1 2 0.1 3.0 1.0
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pair_coeff 2 2 0.1 3.0 1.0
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set type 1 charge 0.1
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set type 2 charge -0.1
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kspace_style pppm 1.0e-5
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timestep 2.0
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velocity all create 300.0 12345
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fix INTEG all nvt temp 300.0 300.0 $(100.0*dt)
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variable lam equal ramp(1.0,0.0)
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variable q1 equal 0.1*v_lam
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variable q2 equal -0.1*v_lam
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fix ADAPT all adapt/fep 200 &
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pair lj/cut/coul/long/soft lambda * * v_lam &
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atom charge 1 v_q1 atom charge 2 v_q2
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thermo_style custom step etotal ke pe epair evdwl ecoul elong temp press v_lam v_q1 v_q2
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thermo 200
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#dump TRAJ all custom 20 dump.lammpstrj id type element xu yu zu
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#dump_modify TRAJ element C N
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run 2000
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#write_data data.*.lmp
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