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write_once("Data Boundary") {
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import "1beadFrustrated_variants.lt"
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import "minichaperone.lt"
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# Create 8 proteins and 8 chaperones (2x2x2 array):
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# NOTE: Below I create multiple proteins and multiple chaperones
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# to see what would happen. (I suspect nothing good. In the
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# 2006 paper, only 1 protein and 1 chaperone were present.)
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proteins = new 1beadUnfolded [2].move(40,0,0)
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chaperones = new Minichaperone [2].move(40,0,0)
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proteins[*][*][*].move(20,20,20) # to avoid overlap with the chaperones
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# If you only want 1 protein and 1 chaperone
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# then replace the lines above with:
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# protein = new 1beadMisfolded
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# chaperone = new Minichaperone
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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:Minichaperone/C @atom:1beadFrustrated/B table table_minichaperone_h=0.6.dat CH_H0.6
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pair_coeff @atom:Minichaperone/C @atom:1beadFrustrated/L table table_minichaperone_h=0.dat CH_H0
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pair_coeff @atom:Minichaperone/C @atom:1beadFrustrated/N table table_minichaperone_h=0.dat CH_H0
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# Note: If you want purely repulsive spheres (crowding, h=0.0)
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# instead of an attractive "hydrophobic" chaperone (h=0.6)
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# then replace "table_minichaperone_h=0_6.dat CH_H0_6"
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# with "table_minichaperone_h=0.dat CH_H0"
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# (... or just use an ordinary Lennard-Jones interaction
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# with sigma = 6.0 and epsilon near 0.0)
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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 "minichaperone.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 981
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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)