55 lines
1.2 KiB
Plaintext
55 lines
1.2 KiB
Plaintext
# two molecules DGEBA (diepoxy) and one DETA (linker)
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# two crosslinking reactions
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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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pair_style lj/class2 8
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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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read_data tiny_epoxy.data &
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extra/special/per/atom 25
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velocity all create 300.0 4928459 dist gaussian
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molecule mol1 rxn1_stp1_pre.molecule_template
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molecule mol2 rxn1_stp1_post.molecule_template
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molecule mol3 rxn1_stp2_post.molecule_template
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molecule mol4 rxn2_stp1_pre.molecule_template
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molecule mol5 rxn2_stp1_post.molecule_template
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molecule mol6 rxn2_stp2_post.molecule_template
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thermo 50
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# dump 1 all xyz 1 test_vis.xyz
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# dump_modify 1 types labels
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fix rxns all bond/react stabilization yes statted_grp .03 &
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react rxn1_stp1 all 1 0.0 5 mol1 mol2 rxn1_stp1.map &
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react rxn1_stp2 all 1 0.0 5 mol2 mol3 rxn1_stp2.map &
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react rxn2_stp1 all 1 0.0 5 mol4 mol5 rxn2_stp1.map &
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react rxn2_stp2 all 1 0.0 5 mol5 mol6 rxn2_stp2.map
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fix 1 statted_grp_REACT nvt temp 300 300 100
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thermo_style custom step temp f_rxns[*]
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run 2000
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# write_restart restart_longrun
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# write_data restart_longrun.data nofix
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