diff --git a/ImmuneBuilder/refine.py b/ImmuneBuilder/refine.py index 67d93db..222ce9e 100644 --- a/ImmuneBuilder/refine.py +++ b/ImmuneBuilder/refine.py @@ -343,7 +343,7 @@ def strained_sidechain_bonds_fixer(strained_residues, topology, positions, n_thr if n_threads > 0: # Set number of threads used by OpenMM platform = Platform.getPlatformByName('CPU') - simulation = app.Simulation(modeller.topology, system, integrator, platform, {'Threads', str(n_threads)}) + simulation = app.Simulation(modeller.topology, system, integrator, platform, {'Threads': str(n_threads)}) else: simulation = app.Simulation(modeller.topology, system, integrator) simulation.context.setPositions(modeller.positions)