From ccd4489a6208405c000fc4c8d2f494214276f3d8 Mon Sep 17 00:00:00 2001 From: Lester Hedges Date: Thu, 3 Oct 2024 10:15:53 +0100 Subject: [PATCH] Update the system with the correct molecule. --- src/somd2/_utils/_somd1.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/somd2/_utils/_somd1.py b/src/somd2/_utils/_somd1.py index b5772ee..056b53e 100644 --- a/src/somd2/_utils/_somd1.py +++ b/src/somd2/_utils/_somd1.py @@ -595,6 +595,6 @@ def _apply_pert(system, pert_file): raise ValueError(f"Failed to apply the perturbation in '{pert_file}'.") # Update the molecule. - system.update(mol) + system.update(pert_mol) return system