From 75ef8db0d058158c10951a4184186f8c6cc27acc Mon Sep 17 00:00:00 2001
From: Adrian Kummerlaender
Date: Sat, 27 Mar 2021 22:35:43 +0100
Subject: Initial public commit of this basic MD code

Simulation of interacting particles
---
 examples/argon.py | 39 +++++++++++++++++++++++++++++++++++++++
 1 file changed, 39 insertions(+)
 create mode 100644 examples/argon.py

(limited to 'examples/argon.py')

diff --git a/examples/argon.py b/examples/argon.py
new file mode 100644
index 0000000..6eead38
--- /dev/null
+++ b/examples/argon.py
@@ -0,0 +1,39 @@
+from interacticle import MoleculeCollection, LennardJones, Coulomb, Simulation
+
+import interacticle.visualizer
+from interacticle.visual import WireBox, MolecularLinks, VelocityHistogram, TemperaturePlot
+
+from library import Argon
+
+setup = MoleculeCollection()
+
+setup.potential(LennardJones(39.948, 0.3395, 0.971))
+
+for x in range(10):
+    for y in range(10):
+        for z in range(10):
+            setup.add(Argon, (2+0.4*x,2+0.4*y,2+0.4*z))
+
+def target_temperature(step, temperature):
+    if step < 4e4: # equilibration for 20 ps
+        return None
+    elif step >= 4e4 and step <= 2e5: # Heat up to 300 Kelvin in 20 ps and keep there until t=100ps
+        return min(max(temperature, (step-4e4) / 4e4 * 300), 300)
+    else: # Cool down to 10 Kelvin within 20 ps
+        return max(min(temperature, (4e4 - (step-2e5)) / 4e4 * 300), 10)
+
+setup.domain_size = 8
+setup.tau = 0.0005
+setup.cutoff = 0.3395*2.5
+setup.target_temperature = target_temperature
+
+setup.max_lennard_jones = 200
+setup.max_coulomb = 200
+
+simulation = Simulation(setup, opengl = True)
+simulation.verbose = False
+
+histogram = VelocityHistogram(simulation, [1.1,0.5], [1,0.5])
+temperature = TemperaturePlot(simulation, [1.1,0], [1,0.5])
+
+interacticle.visualizer.simulate(setup, simulation, [ WireBox(setup.domain_size), MolecularLinks(simulation), histogram, temperature ], 100)
-- 
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