forked from lijiext/lammps
60 lines
1.4 KiB
Plaintext
60 lines
1.4 KiB
Plaintext
# stick a buckyball into a nanotube
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units real
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dimension 3
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boundary f f f
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atom_style molecular
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newton on off
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processors * * 1
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# read topology
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read_data data.bucky-plus-cnt
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pair_style lj/cut 10.0
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bond_style harmonic
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angle_style charmm
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dihedral_style charmm
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special_bonds lj/coul 0.0 0.0 0.0
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pair_coeff 1 1 0.07 3.55
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pair_coeff 1 2 0.07 3.55
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pair_coeff 2 2 0.07 3.55
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bond_coeff 1 305.0 1.4
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angle_coeff 1 40.000 120.00 35.00 2.41620
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dihedral_coeff 1 3.100 2 180 0.0
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neighbor 4.0 bin
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neigh_modify delay 0 every 1 check yes
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timestep 2.0
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# we only move some atoms.
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group mobile type 1
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# have balls bounce off the walls
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fix walls mobile wall/reflect xlo EDGE ylo EDGE zlo EDGE xhi EDGE yhi EDGE zhi EDGE
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velocity mobile create 303.0 46659 mom yes rot yes dist gaussian
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# take some potential energy out of the system
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minimize 1.0e-4 1.0e-6 100 1000
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reset_timestep 0
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fix integrate mobile nve
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fix thermostat mobile langevin 300.0 300.0 2000.0 234624
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# IMD setup.
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fix comm all imd 6789 unwrap on trate 10
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#fix comm all imd 6789 unwrap on trate 10 nowait on
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# temperature is based on mobile atoms only
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compute mobtemp mobile temp
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thermo_style custom step pe ke evdwl emol c_mobtemp spcpu
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thermo 1000
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thermo_modify norm yes
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thermo_modify temp mobtemp
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run 100000000
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