Set default softcore_beta to 0.0
@@ -243,7 +243,7 @@ class AbsoluteAlchemicalFactory(object):
def __init__(self, reference_system, ligand_atoms=None, receptor_atoms=None,
alchemical_torsions=None, alchemical_angles=None, alchemical_bonds=None,
annihilate_electrostatics=True, annihilate_sterics=False,
- softcore_alpha=0.5, softcore_beta=1.0, softcore_a=1, softcore_b=1, softcore_c=6, softcore_d=1, softcore_e=1, softcore_f=2,
+ softcore_alpha=0.5, softcore_beta=0.0, softcore_a=1, softcore_b=1, softcore_c=6, softcore_d=1, softcore_e=1, softcore_f=2,
alchemical_functions=None,
test_positions=None, platform=None, consistent_exceptions=False):
"""
@@ -275,7 +275,7 @@ class AbsoluteAlchemicalFactory(object):
If True, sterics (Lennard-Jones or Halgren potential) will be annihilated, rather than decoupled.
softcore_alpha : float, optional, default = 0.5
Alchemical softcore parameter for Lennard-Jones.
- softcore_beta : float, optional, default = 0.5
+ softcore_beta : float, optional, default = 0.0
Alchemical softcore parameter for electrostatics.
Set this to zero to recover standard electrostatic scaling.
softcore_a, softcore_b, softcore_c : float, optional, default=1
