39 lines
655 B
Plaintext
39 lines
655 B
Plaintext
#Initialisation
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units nano
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dimension 3
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boundary p p p
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atom_style full
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comm_modify cutoff 11.0
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neighbor 7.80 bin
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newton on
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#Read data
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read_data cnt.data
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replicate 1 2 2
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#Force field
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bond_style harmonic
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bond_coeff 1 268896.77 2.0
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angle_style harmonic
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angle_coeff 1 46562.17 180.0
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pair_style mesocnt
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pair_coeff * * C_10_10.mesocnt
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#Output
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thermo 1000
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dump xyz all xyz 1000 cnt.xyz
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#Simulation setup
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timestep 1.0e-05
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#Nose-Hoover thermostat
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fix nvt all nvt temp 300 300 0.001
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run 10000
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