1
# Here we define a trivial molecule containing only one particle.
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# atomID molID atomType charge x y z
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$atom:C $mol @atom:C 0.0 0.0 0.0 0.0
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write_once("Data Masses") {
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write_once("In Settings") {
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# If for some reason there are multiple chaperones present,
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# I assume that they interact repulsively (hence, L=0)
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# i j epsilon sigma K L
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pair_coeff @atom:C @atom:C lj/charmm/coul/charmm/inter 1.0 6.0 1 0
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# Optional: define the atoms in the "chaperonins" group:
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# (Defining a group for the chaperone makes it easy to immobilize it later.)
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group chaperonins type @atom:C
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# Specify which pair_styles, and atom styles work well with
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# this model. (Again this can be overridden later.)
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write_once("In Init") {
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pair_style hybrid lj/charmm/coul/charmm/inter es4k4l maxmax 11.0 12.0
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# We have not specified how this particle interacts with other particles
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# besides itself. Later on you must do this.