From c0897b87b7e676bffd7896d37b2d8ef2be31e4da Mon Sep 17 00:00:00 2001 From: Matt Wittmann Date: Fri, 18 Aug 2023 14:03:40 -0700 Subject: [PATCH] Use hrex rbfe in run_leg functions --- timemachine/fe/rbfe.py | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) 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,