diff --git a/modelling/pymod/_pipeline.py b/modelling/pymod/_pipeline.py index bf9f77c9c89ec8895e85ce9be7f9bb690491f924..5f059d529702bc81f9a11871ac469b8b62fa2ca7 100644 --- a/modelling/pymod/_pipeline.py +++ b/modelling/pymod/_pipeline.py @@ -123,16 +123,13 @@ def _SetupMmSimulation(model, force_fields): # finally set up the simulation try: # use fast CPU platform by default + # NOTE: settings.platform only relevant for mm.Simulation! settings.platform = mm.Platform.CPU num_cpu_threads = os.getenv('PM3_OPENMM_CPU_THREADS') if num_cpu_threads is None: settings.cpu_properties["CpuThreads"] = "1" else: settings.cpu_properties["CpuThreads"] = num_cpu_threads - - # TODO: check when platform problem appears when having multiple - # topologies! -> should be here - sim = mm.Simulation(top, ent, settings) except RuntimeError as ex: ost.LogWarning("OpenMM failed to initialize with error: %s" % str(ex))