diff --git a/timemachine/fe/rbfe.py b/timemachine/fe/rbfe.py index f772a4ded7..5b806b3bc6 100644 --- a/timemachine/fe/rbfe.py +++ b/timemachine/fe/rbfe.py @@ -698,7 +698,7 @@ def run_vacuum( md_params = replace(md_params, local_steps=0) warnings.warn("Vacuum simulations don't support local steps, will use all global steps") # min_cutoff defaults to None since there is no environment to prevent conformational changes in the ligand - return estimate_relative_free_energy_bisection( + return estimate_relative_free_energy_bisection_hrex( mol_a, mol_b, core, @@ -729,7 +729,7 @@ def run_solvent( solvent_sys, solvent_conf, solvent_box, solvent_top = builders.build_water_system(box_width, forcefield.water_ff) solvent_box += np.diag([0.1, 0.1, 0.1]) # remove any possible clashes, deboggle later solvent_host_config = HostConfig(solvent_sys, solvent_conf, solvent_box, solvent_conf.shape[0]) - solvent_res = estimate_relative_free_energy_bisection( + solvent_res = estimate_relative_free_energy_bisection_hrex( mol_a, mol_b, core, @@ -762,7 +762,7 @@ def run_complex( ) complex_box += np.diag([0.1, 0.1, 0.1]) # remove any possible clashes, deboggle later complex_host_config = HostConfig(complex_sys, complex_conf, complex_box, nwa) - complex_res = estimate_relative_free_energy_bisection( + complex_res = estimate_relative_free_energy_bisection_hrex( mol_a, mol_b, core,