From 1428e315880add71d5be948927193534ecc31eed Mon Sep 17 00:00:00 2001 From: tanqz <55572087+tanqz-jojo@users.noreply.github.com> Date: Wed, 3 Apr 2024 16:41:29 +0800 Subject: [PATCH] Update test_compute_octupole.py delete step_pol=5 --- tests/test_admp/test_compute_octupole.py | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/tests/test_admp/test_compute_octupole.py b/tests/test_admp/test_compute_octupole.py index 5897a3761..9896733aa 100644 --- a/tests/test_admp/test_compute_octupole.py +++ b/tests/test_admp/test_compute_octupole.py @@ -97,7 +97,7 @@ def test_ADMPPmeForce_octupole_ala5(self): rc = 12.0 H3 = Hamiltonian('tests/data/ala5_dmff.xml') pdb = app.PDBFile('tests/data/ala5_mpid.pdb') - potential3 = H3.createPotential(pdb.topology, nonbondedMethod=app.PME, nonbondedCutoff=rc*unit.angstrom, ethresh=5e-4, step_pol=5, has_aux=True) + potential3 = H3.createPotential(pdb.topology, nonbondedMethod=app.PME, nonbondedCutoff=rc*unit.angstrom, ethresh=5e-4, has_aux=True) paramset3 = H3.paramset rc = 1.2 @@ -122,4 +122,4 @@ def test_ADMPPmeForce_octupole_ala5(self): energy_and_aux = pot(positions, box, pairs, paramset3, aux) energy = energy_and_aux[0] print("Octupole Included Energy: ", energy) - np.testing.assert_almost_equal(energy, 63.2, decimal=1) \ No newline at end of file + np.testing.assert_almost_equal(energy, 63.2, decimal=1)