Merge pull request #63 from maximillian-dolan/master

correcting LJ sigma epsilon energy
arm61 · Jun 17, 2024 · 04d3ef9 · 04d3ef9
2 parents 749ec02 + cce68d8
commit 04d3ef9
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diff --git a/pylj/forcefields.py b/pylj/forcefields.py
@@ -70,7 +70,7 @@ def lennard_jones_sigma_epsilon(dr, constants, force=False):
             dr, -13) - (24 * constants[1] * np.power(
                 constants[0], 6) * np.power(dr, -7))
     else:
-        return 4 * constants[1] * np.power(dr, -12) - (
+        return 4 * constants[1] * np.power(constants[0], 12) * np.power(dr, -12) - (
             4 * constants[1] * np.power(constants[0], 6) * np.power(dr, -6))
 
 

diff --git a/pylj/tests/test_forcefields.py b/pylj/tests/test_forcefields.py
@@ -35,7 +35,7 @@ def test_lennard_jones_sigma_epsilon_energy(self):
         assert_almost_equal(b, [-0.015380859, 0])
         c = forcefields.lennard_jones_sigma_epsilon(
             [2.0, 1.0, 1.5], [0.5, 0.75])
-        assert_almost_equal(c, [0, 2.953125, 0.0190068])
+        assert_almost_equal(c, [-0.0007322, -0.0461425, -0.0041095])
         d = forcefields.lennard_jones_sigma_epsilon(
             [400.0, 500.0, 600.0], [5e-10, 9e-9])
         assert_almost_equal(d, [0, 0, 0])