From c2ad7e776635b29b286a24ec37e87c3b6545ee3a Mon Sep 17 00:00:00 2001 From: joramkuntze Date: Mon, 12 Aug 2024 13:08:17 +0000 Subject: [PATCH] Positional Argument withmomenta required for set_numpy_state --- src/simulators/mopenmm.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/simulators/mopenmm.py b/src/simulators/mopenmm.py index f4f6695..015f191 100644 --- 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):