From 35513b2f4bf0cae55d4f660ae39125c5c44c3200 Mon Sep 17 00:00:00 2001 From: Lester Hedges Date: Wed, 13 Mar 2024 12:14:09 +0000 Subject: [PATCH] Default to perturbable_constraint="bonds_not_heavy_perturbed". --- src/somd2/config/_config.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/somd2/config/_config.py b/src/somd2/config/_config.py index 0c360a8..538ae57 100644 --- a/src/somd2/config/_config.py +++ b/src/somd2/config/_config.py @@ -86,7 +86,7 @@ def __init__( coulomb_power=0.0, shift_delta="2A", constraint="h_bonds", - perturbable_constraint="h_bonds_not_perturbed", + perturbable_constraint="bonds_not_heavy_perturbed", include_constrained_energies=False, dynamic_constraints=True, com_reset_frequency=10,