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write_once("Data Boundary") {
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import "1beadFrustrated_variants.lt"
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protein = new 1beadMisfolded # (frustrated protein, misfolded conformation)
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chaperinin = new Chaperonin # (hollow chaperonin cavity. usually immobile)
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# ---- Now define interactions between the atoms in the protein ----
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# ---- (named "B", "L", "N") and the atom which represents the ----
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# ---- chaperone ("C"). These interactions are tabulated. ----
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write_once("In Settings") {
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pair_coeff @atom:Chaperonin/C @atom:1beadFrustrated/B table table_chaperonin_h=0.475.dat CH_H0.475
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pair_coeff @atom:Chaperonin/C @atom:1beadFrustrated/L table table_chaperonin_h=0.dat CH_H0
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pair_coeff @atom:Chaperonin/C @atom:1beadFrustrated/N table table_chaperonin_h=0.dat CH_H0
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# Note: If you want to use a "hydrophilic" chaperone (with h=0, not h=0.475)
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# then replace "table_chaperonin_h=0_475.dat CH_H0.475"
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# with "table_chaperonin_h=0.dat CH_H0"
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# LAMMPS has many available force field styles (and atom styles). Here we
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# select the ones which work well for the full combine system. (This should
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# override any settings made in "1beadFrustrated.lt" or "chaperonin.lt")
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write_once("In Init") {
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bond_style hybrid harmonic
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angle_style hybrid harmonic
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dihedral_style hybrid table spline 360
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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)