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Diffstat (limited to 'examples/water.py')
| -rw-r--r-- | examples/water.py | 33 |
1 files changed, 33 insertions, 0 deletions
diff --git a/examples/water.py b/examples/water.py new file mode 100644 index 0000000..64d62d3 --- /dev/null +++ b/examples/water.py @@ -0,0 +1,33 @@ +from interacticle import MoleculeCollection, LennardJones, Coulomb, Simulation + +import interacticle.visualizer +from interacticle.visual import WireBox, MolecularLinks, VelocityHistogram, TemperaturePlot + +from library import Water + +setup = MoleculeCollection() + +setup.potential(LennardJones(15.9992, 0.31776, 0.792324)) +setup.potential(Coulomb(15.9992, -0.8450)) +setup.potential(Coulomb( 1.0079, 0.4225)) + +for x in range(4): + for y in range(4): + for z in range(4): + setup.add(Water, (0.2+0.7*x,0.2+0.7*y,0.2+0.7*z)) + +setup.domain_size = 5 +setup.tau = 0.0001 +setup.cutoff = 2.6 + +setup.max_lennard_jones = 500 +setup.max_coulomb = 500 + +setup.statistics_step = 100 +setup.neighborhood_step = 500 + +simulation = Simulation(setup, opengl = True) + +histogram = VelocityHistogram(simulation, [1.1,0.5], [1,0.5]) + +interacticle.visualizer.simulate(setup, simulation, [ WireBox(setup.domain_size), MolecularLinks(simulation), histogram ], 100) |