diff --git a/peleffy/topology/alchemistry.py b/peleffy/topology/alchemistry.py index 04f9ed3a..df07e2b8 100644 --- a/peleffy/topology/alchemistry.py +++ b/peleffy/topology/alchemistry.py @@ -283,12 +283,12 @@ def topology_from_lambda_set(self, lambda_set): for bond_idx, bond in enumerate(alchemical_topology.bonds): if bond_idx in self._exclusive_bonds: - bond.apply_lambda(["spring_constant", "eq_dist"], + bond.apply_lambda(["spring_constant", ], lambda_set.get_lambda_for_bonded(), reverse=False) if bond_idx in self._non_native_bonds: - bond.apply_lambda(["spring_constant", "eq_dist"], + bond.apply_lambda(["spring_constant", ], lambda_set.get_lambda_for_bonded(), reverse=True) @@ -309,12 +309,12 @@ def topology_from_lambda_set(self, lambda_set): for angle_idx, angle in enumerate(alchemical_topology.angles): if angle_idx in self._exclusive_angles: - angle.apply_lambda(["spring_constant", "eq_angle"], + angle.apply_lambda(["spring_constant", ], lambda_set.get_lambda_for_bonded(), reverse=False) if angle_idx in self._non_native_angles: - angle.apply_lambda(["spring_constant", "eq_angle"], + angle.apply_lambda(["spring_constant", ], lambda_set.get_lambda_for_bonded(), reverse=True) diff --git a/peleffy/utils/utils.py b/peleffy/utils/utils.py index 32756450..4a43cbe0 100644 --- a/peleffy/utils/utils.py +++ b/peleffy/utils/utils.py @@ -500,7 +500,7 @@ def set_level(self, level): CRITICAL] """ import logging - logging.basicConfig() + #logging.basicConfig() if level.upper() == 'DEBUG': logging_level = logging.DEBUG