From 46465fbaba0c7cb40aab26c6c34f938fc1677fae Mon Sep 17 00:00:00 2001 From: hannahbaumann Date: Thu, 23 Jan 2025 11:23:46 +0100 Subject: [PATCH] Small changes --- openfe/protocols/openmm_septop/equil_septop_settings.py | 4 +++- openfe/protocols/openmm_septop/femto_restraints.py | 2 +- 2 files changed, 4 insertions(+), 2 deletions(-) diff --git a/openfe/protocols/openmm_septop/equil_septop_settings.py b/openfe/protocols/openmm_septop/equil_septop_settings.py index cce48f29f..e969bded7 100644 --- a/openfe/protocols/openmm_septop/equil_septop_settings.py +++ b/openfe/protocols/openmm_septop/equil_septop_settings.py @@ -58,7 +58,9 @@ class ComplexRestraintsSettings(RestraintsSettings): class Config: arbitrary_types_allowed = True - k_theta: FloatQuantity['kJ/(mol*rad**2)'] = 83.68 * unit.kilojoule_per_mole / unit.radians ** 2 + # k_theta: FloatQuantity['kJ/(mol*rad**2)'] = 83.68 * unit.kilojoule_per_mole / unit.radians ** 2 + k_theta: FloatQuantity[ + 'kJ/(mol*rad**2)'] = 836.8 * unit.kilojoule_per_mole / unit.radians ** 2 class LambdaSettings(SettingsBaseModel): diff --git a/openfe/protocols/openmm_septop/femto_restraints.py b/openfe/protocols/openmm_septop/femto_restraints.py index 623dc762c..486677fd7 100644 --- a/openfe/protocols/openmm_septop/femto_restraints.py +++ b/openfe/protocols/openmm_septop/femto_restraints.py @@ -714,7 +714,7 @@ def create_boresch_restraint( for key, value in [ ("k_dist_a", k_distance), - ("k_theta_a", k_theta * 2 * 10), + ("k_theta_a", k_theta * 2), ("k_theta_b", k_theta), ("k_phi_a", k_theta), ("k_phi_b", k_theta),