From 572d2062838d0924695d4c71a9ee6fde36b1990d Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Mart=C3=AD=20Municoy?= Date: Wed, 13 Sep 2023 17:30:31 +0200 Subject: [PATCH] Do not shrink bonds and angles to 0.0 --- peleffy/topology/alchemistry.py | 8 ++++---- 1 file changed, 4 insertions(+), 4 deletions(-) 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)