1 files changed, 84 insertions, 0 deletions
diff --git a/library.py b/library.py
new file mode 100644
index 0000000..d175610
--- /dev/null
+++ b/library.py
@@ -0,0 +1,84 @@
+from interacticle import Molecule, Atom, Bond, Angle, Torsion
+
+Benzene = Molecule()
+Benzene.atoms = [
+    Atom(-0.0739,  0.1189, -0.000733, 0, 0, 0, 12.011),
+    Atom( 0.0614,  0.1208,  0.035167, 0, 0, 0, 12.011),
+    Atom( 0.1353,  0.0019,  0.035867, 0, 0, 0, 12.011),
+    Atom( 0.0739, -0.1189,  0.000667, 0, 0, 0, 12.011),
+    Atom(-0.0614, -0.1208, -0.035133, 0, 0, 0, 12.011),
+    Atom(-0.1353, -0.0019, -0.035833, 0, 0, 0, 12.011),
+
+    Atom(-0.1309,  0.2106, -0.001233, 0, 0, 0,  1.008),
+    Atom( 0.1088,  0.214,   0.062267, 0, 0, 0,  1.008),
+    Atom( 0.2397,  0.0034,  0.063467, 0, 0, 0,  1.008),
+    Atom( 0.1309, -0.2106,  0.001267, 0, 0, 0,  1.008),
+    Atom(-0.1088, -0.214,  -0.062233, 0, 0, 0,  1.008),
+    Atom(-0.2397, -0.0034, -0.063533, 0, 0, 0,  1.008)
+]
+Benzene.connections = [
+    Bond(0, 1, 337000, 0.14),
+    Bond(0, 5, 337000, 0.14),
+    Bond(1, 2, 337000, 0.14),
+    Bond(2, 3, 337000, 0.14),
+    Bond(3, 4, 337000, 0.14),
+    Bond(4, 5, 337000, 0.14),
+
+    Bond(0, 6, 340000, 0.108),
+    Bond(1, 7, 340000, 0.108),
+    Bond(2, 8, 340000, 0.108),
+    Bond(3, 9, 340000, 0.108),
+    Bond(4,10, 340000, 0.108),
+    Bond(5,11, 340000, 0.108),
+
+    Angle( 0,1,2, 120, 6300),
+    Angle( 1,2,3, 120, 6300),
+    Angle( 2,3,4, 120, 6300),
+    Angle( 3,4,5, 120, 6300),
+    Angle( 4,5,0, 120, 6300),
+    Angle( 5,0,1, 120, 6300),
+
+    Angle( 6,0,1, 120, 6500),
+    Angle( 7,1,2, 120, 6500),
+    Angle( 8,2,3, 120, 6500),
+    Angle( 9,3,4, 120, 6500),
+    Angle(10,4,5, 120, 6500),
+    Angle(11,5,0, 120, 6500),
+
+    Torsion( 0,1,2,3, 180, 5000),
+    Torsion( 1,2,3,4, 180, 5000),
+    Torsion( 2,3,4,5, 180, 5000),
+    Torsion( 3,4,5,0, 180, 5000),
+    Torsion( 4,5,0,1, 180, 5000),
+    Torsion( 5,0,1,2, 180, 5000),
+
+    Torsion( 6,0,1,2, 0, 5000),
+    Torsion( 7,1,2,3, 0, 5000),
+    Torsion( 8,2,3,4, 0, 5000),
+    Torsion( 9,3,4,5, 0, 5000),
+    Torsion(10,4,5,0, 0, 5000),
+    Torsion(11,5,0,1, 0, 5000),
+]
+
+Water = Molecule()
+Water.atoms = [
+    Atom( 0.0000077, -0.0000421, 0, 0, 0, 0, 15.9992),
+    Atom(-0.0690251, -0.0760801, 0, 0, 0, 0,  1.0079),
+    Atom( 0.0979353, -0.0309852, 0, 0, 0, 0,  1.0079)
+]
+Water.connections = [
+    Bond(0, 1, 300000, 0.1027),
+    Bond(0, 2, 300000, 0.1027),
+
+    Angle(1,0,2, 114.7, 383)
+]
+
+Neon = Molecule()
+Neon.atoms = [
+    Atom(0, 0, 0, 0, 0, 0, 20.18)
+]
+
+Argon = Molecule()
+Argon.atoms = [
+    Atom(0, 0, 0, 0, 0, 0, 39.948)
+]