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from interacticle import MoleculeCollection, LennardJones, Coulomb, Simulation
import interacticle.visualizer
from interacticle.visual import WireBox, MolecularLinks
from library import Benzene
setup = MoleculeCollection()
setup.potential(LennardJones(12.011, 0.3550, 0.070))
setup.potential(LennardJones( 1.008, 0.2420, 0.030))
setup.potential(Coulomb(12.011, -0.115))
setup.potential(Coulomb( 1.008, 0.115))
# T-shaped dimer
setup.add(Benzene, (1,1,1.519), rotations=[([0,1,0], 15), ([1,0,0], -9), ([1,0,0], 90), ([0,1,0], 90)])
setup.add(Benzene, (1,1,1.0), rotations=[([0,1,0], 15), ([1,0,0], -9), ([0,0,1], 30)])
# Sandwich-shaped dimer
#setup.add(Benzene, (1,1,1), rotations=[([0,1,0], 15), ([1,0,0], -9), ([1,0,0], 90), ([0,1,0], 90)])
#setup.add(Benzene, (1,1.377,1), rotations=[([0,1,0], 15), ([1,0,0], -9), ([1,0,0], 90), ([0,1,0], 60)])
# Parallel displaced dimer
#setup.add(Benzene, (1,1,1), rotations=[([0,1,0], 15), ([1,0,0], -9), ([1,0,0], 90), ([0,1,0], 90)])
#setup.add(Benzene, (1.5,1.3,1), rotations=[([0,1,0], 15), ([1,0,0], -9), ([1,0,0], 90), ([0,1,0], 90)])
setup.domain_size = 2
setup.tau = 0.0005
setup.cutoff = 0.242*2.5
setup.statistics_step = 100
setup.neighborhood_step = 100
simulation = Simulation(setup, opengl = True)
interacticle.visualizer.simulate(setup, simulation, [ WireBox(setup.domain_size), MolecularLinks(simulation) ], 100)
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