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Use hrex rbfe in run_leg functions
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mcwitt committed Aug 18, 2023
1 parent e44f5b1 commit c0897b8
Showing 1 changed file with 3 additions and 3 deletions.
6 changes: 3 additions & 3 deletions timemachine/fe/rbfe.py
Original file line number Diff line number Diff line change
Expand Up @@ -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,
Expand Down Expand Up @@ -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,
Expand Down Expand Up @@ -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,
Expand Down

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