61 lines
1.4 KiB
Plaintext
61 lines
1.4 KiB
Plaintext
# 20 styrene molecules
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# three reactions defined
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units real
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boundary p p p
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atom_style full
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kspace_style pppm 1.0e-4
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pair_style lj/class2/coul/long 8.5
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angle_style class2
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bond_style class2
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dihedral_style class2
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improper_style class2
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special_bonds lj/coul 0 0 1
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pair_modify tail yes mix sixthpower
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variable T equal 530
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read_data tiny_polystyrene.data &
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extra/bond/per/atom 5 &
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extra/angle/per/atom 15 &
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extra/dihedral/per/atom 15 &
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extra/improper/per/atom 25 &
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extra/special/per/atom 25
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molecule mol1 2styrene_unreacted.molecule_template
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molecule mol2 2styrene_reacted.molecule_template
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molecule mol3 chain_plus_styrene_unreacted.molecule_template
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molecule mol4 chain_plus_styrene_reacted.molecule_template
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molecule mol5 chain_chain_unreacted.molecule_template
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molecule mol6 chain_chain_reacted.molecule_template
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thermo 100
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# dump 1 all xyz 5 test_vis.xyz
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# dump_modify 1 types labels
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fix rxn1 all bond/react stabilization yes statted_grp .03 &
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react rxn1 all 1 0 3.0 mol1 mol2 2styrene_map stabilize_steps 100 &
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react rxn2 all 1 0 3.0 mol3 mol4 chain_plus_styrene_map stabilize_steps 100 &
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react rxn3 all 1 0 5.0 mol5 mol6 chain_chain_map stabilize_steps 100
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fix 1 statted_grp_REACT nvt temp $T $T 100
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fix 4 bond_react_MASTER_group temp/rescale 1 $T $T 1 1
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thermo_style custom step temp press density f_rxn1[*]
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run 10000
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# write_restart restart_longrun nofix
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# write_data restart_longrun.data
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