diff --git a/arbdmodel/__init__.py b/arbdmodel/__init__.py index ce41736bbdcdeb9c7831e56142f64c25907ca6c7..6c272afd07bed891fccceebf46001c6b79fbdc07 100644 --- a/arbdmodel/__init__.py +++ b/arbdmodel/__init__.py @@ -648,7 +648,7 @@ class PdbModel(Transformable, Parent): class ArbdModel(PdbModel): def __init__(self, children, dimensions=(1000,1000,1000), temperature=291, timestep=50e-6, particle_integrator = 'Brown', - cutoff=50, decompPeriod=10000, pairlistDistance=None, nonbondedResolution=0.1, + cutoff=50, decompPeriod=1000, pairlistDistance=None, nonbondedResolution=0.1, remove_duplicate_bonded_terms=True): PdbModel.__init__(self, children, dimensions, remove_duplicate_bonded_terms) @@ -660,7 +660,7 @@ class ArbdModel(PdbModel): self.particle_integrator = particle_integrator if pairlistDistance == None: - pairlistDistance = cutoff+10 + pairlistDistance = cutoff+30 self.decompPeriod = decompPeriod self.pairlistDistance = pairlistDistance