Make sure nsteps is passed to run_nonequilibrium_switching
@@ -359,7 +359,7 @@ def test_alchemical_langevin_integrator():
w_f = numpy.zeros([n_iterations])
for i in range(n_iterations):
w_f[i], eq_positions = run_nonequilibrium_switching(modified_system, positions,
- default_functions, alchemical_integrator_forward, 100, alchemical_ctx_forward,
+ default_functions, alchemical_integrator_forward, nsteps, alchemical_ctx_forward,
direction="forward")
positions = eq_positions
@@ -369,7 +369,7 @@ def test_alchemical_langevin_integrator():
w_r = numpy.zeros([n_iterations])
for i in range(n_iterations):
w_r[i], eq_positions = run_nonequilibrium_switching(modified_system, positions,
- default_functions, alchemical_integrator_reverse, 100, alchemical_ctx_reverse,
+ default_functions, alchemical_integrator_reverse, nsteps, alchemical_ctx_reverse,
direction="reverse")
positions = eq_positions
print(i)
