Positional Argument withmomenta required for set_numpy_state

axsk · Aug 12, 2024 · c2ad7e7 · c2ad7e7
1 parent 0fcd77c
commit c2ad7e7
Showing 1 changed file with 1 addition and 1 deletion.
diff --git a/src/simulators/mopenmm.py b/src/simulators/mopenmm.py
@@ -35,7 +35,7 @@ def trajectory(sim, x0, stepsize, steps, saveevery, mmthreads, withmomenta):
 
   c = newcontext(sim.context, mmthreads)
 
-  set_numpy_state(c, x0)
+  set_numpy_state(c, x0, withmomenta)
   c.getIntegrator().setStepSize(stepsize)
 
   for n in range(1,n_states):