Don't udpate constraints when computing energy trajectory.

OpenBioSim · Oct 18, 2024 · 2dc4c6e · 2dc4c6e
1 parent 4d94050
commit 2dc4c6e
Showing 1 changed file with 3 additions and 1 deletion.
diff --git a/src/sire/mol/_dynamics.py b/src/sire/mol/_dynamics.py
@@ -338,7 +338,9 @@ def _exit_dynamics_block(
                 if lambda_windows is not None:
                     for lambda_value in lambda_windows:
                         if lambda_value != sim_lambda_value:
-                            self._omm_mols.set_lambda(lambda_value)
+                            self._omm_mols.set_lambda(
+                                lambda_value, update_constraints=False
+                            )
                             nrgs[str(lambda_value)] = (
                                 self._omm_mols.get_potential_energy(
                                     to_sire_units=False