From adf5f2c489737268942ef07e55149c3c7b713883 Mon Sep 17 00:00:00 2001 From: Irfan Alibay Date: Fri, 24 Jul 2026 14:09:51 +0100 Subject: [PATCH] Change epsilon to 0.0 for state B water hydrogens in net charge hybrid top Updated the epsilon parameter to 0.0 in setParticleParameters for a specific atom. --- src/openfe/protocols/openmm_rfe/_rfe_utils/topologyhelpers.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/openfe/protocols/openmm_rfe/_rfe_utils/topologyhelpers.py b/src/openfe/protocols/openmm_rfe/_rfe_utils/topologyhelpers.py index 85d0657a9..40593ef10 100644 --- a/src/openfe/protocols/openmm_rfe/_rfe_utils/topologyhelpers.py +++ b/src/openfe/protocols/openmm_rfe/_rfe_utils/topologyhelpers.py @@ -265,7 +265,7 @@ def handle_alchemical_waters( "water parameters") raise ValueError(errmsg) - nbf.setParticleParameters(idx, 0.0, sigma, epsilon) + nbf.setParticleParameters(idx, 0.0, sigma, 0.0) def get_alchemical_waters(