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write_once("Data Boundary") {
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import "1beadUnfrustrated_variants.lt"
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chaperinin = new Chaperonin # (hollow chaperonin, encloses protein)
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protein = new 1beadUnfolded # (unfolded conformation, unfrustrated protein)
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# Now define interactions between the "c" atom in the
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# chaperone and the "B", "L", "N" atoms in the protein:
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write_once("In Settings") {
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pair_coeff @atom:Chaperonin/C @atom:1beadUnfrustrated/B table table_chaperonin_h=0.dat CH_H0
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pair_coeff @atom:Chaperonin/C @atom:1beadUnfrustrated/L table table_chaperonin_h=0.dat CH_H0
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pair_coeff @atom:Chaperonin/C @atom:1beadUnfrustrated/N table table_chaperonin_h=0.dat CH_H0
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# Note: In this example, the chaperone is playing the role of a repulsive wall
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# (confinement). To use a sticky chaperonin, replace the first line with this:
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# pair_coeff @atom:Chaperonin/C @atom:1beadUnfrustrated/B table table_chaperonin_h=0.475.dat CH_H0.475
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# LAMMPS has many available force field styles (and atom styles).
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# Here, we pick the ones which work well for this molecular model:
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write_once("In Init") {
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# --- Default options for the "1BeadUnfrustrated" protein model ---
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# --- (These can be overridden later.) ---
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bond_style hybrid harmonic
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angle_style hybrid harmonic
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dihedral_style hybrid charmm
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pair_style hybrid lj/charmm/coul/charmm/inter es4k4l maxmax 3.5 4.0 table spline 1181
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pair_modify mix arithmetic
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special_bonds lj 0.0 0.0 1.0 #(turn on "1-4" interactions)