From 3aa0cbaf9d942a6d373fd4dba99a1618b770dda9 Mon Sep 17 00:00:00 2001 From: Lester Hedges Date: Tue, 2 Dec 2025 16:33:50 +0000 Subject: [PATCH] Remove AmberParams properties prior to extracting end states. --- src/somd2/_utils/_somd1.py | 9 +++++++++ 1 file changed, 9 insertions(+) diff --git a/src/somd2/_utils/_somd1.py b/src/somd2/_utils/_somd1.py index 44ae8d5..760bb75 100644 --- a/src/somd2/_utils/_somd1.py +++ b/src/somd2/_utils/_somd1.py @@ -660,6 +660,15 @@ def reconstruct_system(system): # Loop over all perturbable molecules. for mol in pert_mols: + # Delete an AmberParams properties. + try: + cursor = mol.cursor() + del cursor["parameters0"] + del cursor["parameters1"] + mol = cursor.commit() + except: + pass + # Extract the end states. ref = _morph.extract_reference(mol) pert = _morph.extract_perturbed(mol)