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"name": ""}, "solvent": {":version:": 1, "__module__": "gufe.components.solventcomponent", "__qualname__": "SolventComponent", "ion_concentration": "0.15 molar", "negative_ion": "Cl-", "neutralize": true, "positive_ion": "Na+", "smiles": "O"}}, "name": ""}} \ No newline at end of file diff --git a/abfe_tutorial/python_tutorial.ipynb b/abfe_tutorial/python_tutorial.ipynb new file mode 100644 index 0000000..3210878 --- /dev/null +++ b/abfe_tutorial/python_tutorial.ipynb @@ -0,0 +1,1195 @@ +{ + "cells": [ + { + "cell_type": "markdown", + "id": "35354229", + "metadata": {}, + "source": [ + "# Setting up and running absolute binding free energy calculations\n", + "\n", + "This tutorial gives a step-by-step process to set up absolute binding free energy (ABFE) simulation campaign using OpenFE. In this tutorial we are performing an absolute binding free energy calculation of toluene binding to T4 Lysozyme.\n", + "\n", + "The absolute binding free energy is obtained through a thermodynamic cycle. The interactions of the molecule are decoupled both in solvent, giving $\\Delta G$(solvent) and in the complex, giving $\\Delta G$(complex), which allows calculation of the absolute binding free energy, $\\Delta G$(ABFE). \n", + "\n", + "Note: In this protocol, the coulombic interactions of the molecule are fully turned off (annihilated), while the Lennard-Jones interactions are decoupled, meaning the intermolecular interactions turned off, keeping the intramolecular Lennard-Jones interactions." + ] + }, + { + "cell_type": "markdown", + "id": "aa696921-9fef-4a5e-ab66-a5023fa56a80", + "metadata": {}, + "source": [ + "## \"Drawing\"" + ] + }, + { + "cell_type": "code", + "execution_count": 1, + "id": "fc97de03", + "metadata": {}, + "outputs": [], + "source": [ + "%matplotlib inline\n", + "import openfe" + ] + }, + { + "cell_type": "markdown", + "id": "2fea29c3", + "metadata": {}, + "source": [ + "## 1. Loading the ligand\n", + "\n", + "First we must load the chemical models between which we wish to calculate free energies.\n", + "In this example these are initially stored in a molfile (`.sdf`) containing multiple molecules.\n", + "This can be loaded using the `SDMolSupplier` class from rdkit and passed to openfe." + ] + }, + { + "cell_type": "code", + "execution_count": 2, + "id": "41cf8be7", + "metadata": {}, + "outputs": [], + "source": [ + "from rdkit import Chem\n", + "supp = Chem.SDMolSupplier(\"../cookbook/assets/toluene.sdf\", removeHs=False)\n", + "ligands = [openfe.SmallMoleculeComponent.from_rdkit(mol) for mol in supp]" + ] + }, + { + "cell_type": "markdown", + "id": "d0cb1329", + "metadata": {}, + "source": [ + "## 2. Creating `ChemicalSystem`s\n", + "\n", + "OpenFE describes complex molecular systems as being composed of `Component`s. For example, we have `SmallMoleculeComponent` for each small molecule in the `LigandNetwork`. We'll create a `SolventComponent` to describe the solvent, and a `ProteinComponent` to describe the protein.\n", + "\n", + "The `Component`s are joined in a `ChemicalSystem`, which describes all the particles in the simulation.\n", + "\n", + "In state A of the binding free energy protocol, the ligand is fully interacting in the complex and the `ChemicalSystem` contains the ligand, the protein, and the solvent. In the other endstate, state B, the ligand is fully decoupled in the complex. Therefore, the `ChemicalSystem` in state B only contains the protein and the solvent.\n", + "\n", + "Note that for ABFE simulations, we are not separately defining the solvent state, but the protocol creates that based on the complex states." + ] + }, + { + "cell_type": "code", + "execution_count": 4, + "id": "9d2fbc22", + "metadata": {}, + "outputs": [], + "source": [ + "# defaults are water with NaCl at 0.15 M\n", + "solvent = openfe.SolventComponent()" + ] + }, + { + "cell_type": "code", + "execution_count": 5, + "id": "534184d1-3acc-4031-beea-144b0add1fac", + "metadata": {}, + "outputs": [], + "source": [ + "protein = openfe.ProteinComponent.from_pdb_file(\"../cookbook/assets/t4_lysozyme.pdb\")" + ] + }, + { + "cell_type": "code", + "execution_count": 6, + "id": "710285ca", + "metadata": {}, + "outputs": [], + "source": [ + "# In state A the ligand is fully interacting in the solvent\n", + "systemA = openfe.ChemicalSystem({\n", + " 'ligand': ligands[0],\n", + " 'protein': protein,\n", + " 'solvent': solvent,\n", + "}, name=ligands[0].name)\n", + "# In state B the ligand is fully decoupled in the solvent, therefore we are only defining the solvent here\n", + "systemB = openfe.ChemicalSystem({\n", + " 'protein': protein,\n", + " 'solvent': solvent,\n", + "})" + ] + }, + { + "cell_type": "markdown", + "id": "33aa384c-54f4-4b42-8b6d-38b07b4e3c47", + "metadata": {}, + "source": [ + "## 3. Defining the ABFE simulation settings and creating a `Protocol`" + ] + }, + { + "cell_type": "markdown", + "id": "a0993eec-50f4-49d2-83ba-e3c166b9377e", + "metadata": {}, + "source": [ + "There are various different parameters which can be set to determine how the ABFE simulation will take place. \n", + "\n", + "The easiest way to customize protocol settings is to start with the default settings, and modify them. Many settings carry units with them." + ] + }, + { + "cell_type": "code", + "execution_count": 7, + "id": "c31c712b-4844-477b-8aa4-ded6f0c8ca5f", + "metadata": {}, + "outputs": [ + { + "name": "stderr", + "output_type": "stream", + "text": [ + "/Users/hannahbaumann/miniforge3/envs/openfe_dev/lib/python3.12/site-packages/Bio/Application/__init__.py:39: BiopythonDeprecationWarning: The Bio.Application modules and modules relying on it have been deprecated.\n", + "\n", + "Due to the on going maintenance burden of keeping command line application\n", + "wrappers up to date, we have decided to deprecate and eventually remove these\n", + "modules.\n", + "\n", + "We instead now recommend building your command line and invoking it directly\n", + "with the subprocess module.\n", + " warnings.warn(\n" + ] + } + ], + "source": [ + "from openfe.protocols.openmm_afe import AbsoluteBindingProtocol" + ] + }, + { + "cell_type": "code", + "execution_count": 8, + "id": "fb839094", + "metadata": {}, + "outputs": [], + "source": [ + "settings = AbsoluteBindingProtocol.default_settings()" + ] + }, + { + "cell_type": "code", + "execution_count": 9, + "id": "8b99f77f-c70c-436d-b4eb-fb462a4b043e", + "metadata": {}, + "outputs": [ + { + "name": "stdout", + "output_type": "stream", + "text": [ + "{'alchemical_settings': {},\n", + " 'complex_equil_output_settings': {'checkpoint_interval': ,\n", + " 'checkpoint_storage_filename': 'checkpoint.chk',\n", + " 'equil_npt_structure': 'equil_npt_structure.pdb',\n", + " 'equil_nvt_structure': 'equil_nvt_structure.pdb',\n", + " 'forcefield_cache': 'db.json',\n", + " 'log_output': 'equil_simulation.log',\n", + " 'minimized_structure': 'minimized.pdb',\n", + " 'output_indices': 'all',\n", + " 'preminimized_structure': 'system.pdb',\n", + " 'production_trajectory_filename': 'production_equil.xtc',\n", + " 'trajectory_write_interval': },\n", + " 'complex_equil_simulation_settings': {'equilibration_length': ,\n", + " 'equilibration_length_nvt': ,\n", + " 'minimization_steps': 5000,\n", + " 'production_length': },\n", + " 'complex_lambda_settings': {'lambda_elec': [0.0,\n", + " 0.0,\n", + " 0.0,\n", + " 0.0,\n", + " 0.0,\n", + " 0.0,\n", + " 0.1,\n", + " 0.2,\n", + " 0.3,\n", + " 0.4,\n", + " 0.5,\n", + " 0.6,\n", + " 0.7,\n", + " 0.8,\n", + " 0.9,\n", + " 1.0,\n", + " 1.0,\n", + " 1.0,\n", + " 1.0,\n", + " 1.0,\n", + " 1.0,\n", + " 1.0,\n", + " 1.0,\n", + " 1.0,\n", + " 1.0,\n", + " 1.0,\n", + " 1.0,\n", + " 1.0,\n", + " 1.0,\n", + " 1.0],\n", + " 'lambda_restraints': [0.0,\n", + " 0.2,\n", + " 0.4,\n", + " 0.6,\n", + " 0.8,\n", + " 1.0,\n", + " 1.0,\n", + " 1.0,\n", + " 1.0,\n", + " 1.0,\n", + " 1.0,\n", + " 1.0,\n", + " 1.0,\n", + " 1.0,\n", + " 1.0,\n", + " 1.0,\n", + " 1.0,\n", + " 1.0,\n", + " 1.0,\n", + " 1.0,\n", + " 1.0,\n", + " 1.0,\n", + " 1.0,\n", + " 1.0,\n", + " 1.0,\n", + " 1.0,\n", + " 1.0,\n", + " 1.0,\n", + " 1.0,\n", + " 1.0],\n", + " 'lambda_vdw': [0.0,\n", + " 0.0,\n", + " 0.0,\n", + " 0.0,\n", + " 0.0,\n", + " 0.0,\n", + " 0.0,\n", + " 0.0,\n", + " 0.0,\n", + " 0.0,\n", + " 0.0,\n", + " 0.0,\n", + " 0.0,\n", + " 0.0,\n", + " 0.0,\n", + " 0.0,\n", + " 0.1,\n", + " 0.2,\n", + " 0.3,\n", + " 0.4,\n", + " 0.5,\n", + " 0.6,\n", + " 0.65,\n", + " 0.7,\n", + " 0.75,\n", + " 0.8,\n", + " 0.85,\n", + " 0.9,\n", + " 0.95,\n", + " 1.0]},\n", + " 'complex_output_settings': {'checkpoint_interval': ,\n", + " 'checkpoint_storage_filename': 'complex_checkpoint.nc',\n", + " 'forcefield_cache': 'db.json',\n", + " 'output_filename': 'complex.nc',\n", + " 'output_indices': 'not water',\n", + " 'output_structure': 'alchemical_system.pdb',\n", + " 'positions_write_frequency': ,\n", + " 'velocities_write_frequency': None},\n", + " 'complex_simulation_settings': {'early_termination_target_error': ,\n", + " 'equilibration_length': ,\n", + " 'minimization_steps': 5000,\n", + " 'n_replicas': 30,\n", + " 'production_length': ,\n", + " 'real_time_analysis_interval': ,\n", + " 'real_time_analysis_minimum_time': ,\n", + " 'sampler_method': 'repex',\n", + " 'sams_flatness_criteria': 'logZ-flatness',\n", + " 'sams_gamma0': 1.0,\n", + " 'time_per_iteration': },\n", + " 'complex_solvation_settings': {'box_shape': 'cube',\n", + " 'box_size': None,\n", + " 'box_vectors': None,\n", + " 'number_of_solvent_molecules': None,\n", + " 'solvent_model': 'tip3p',\n", + " 'solvent_padding': },\n", + " 'engine_settings': {'compute_platform': None, 'gpu_device_index': None},\n", + " 'forcefield_settings': {'constraints': 'hbonds',\n", + " 'forcefields': ['amber/ff14SB.xml',\n", + " 'amber/tip3p_standard.xml',\n", + " 'amber/tip3p_HFE_multivalent.xml',\n", + " 'amber/phosaa10.xml'],\n", + " 'hydrogen_mass': 3.0,\n", + " 'nonbonded_cutoff': ,\n", + " 'nonbonded_method': 'PME',\n", + " 'rigid_water': True,\n", + " 'small_molecule_forcefield': 'openff-2.1.1'},\n", + " 'integrator_settings': {'barostat_frequency': ,\n", + " 'constraint_tolerance': 1e-06,\n", + " 'langevin_collision_rate': ,\n", + " 'n_restart_attempts': 20,\n", + " 'reassign_velocities': False,\n", + " 'remove_com': False,\n", + " 'timestep': },\n", + " 'partial_charge_settings': {'nagl_model': None,\n", + " 'number_of_conformers': None,\n", + " 'off_toolkit_backend': 'ambertools',\n", + " 'partial_charge_method': 'am1bcc'},\n", + " 'protocol_repeats': 3,\n", + " 'restraint_settings': {'K_phiA': ,\n", + " 'K_phiB': ,\n", + " 'K_phiC': ,\n", + " 'K_r': ,\n", + " 'K_thetaA': ,\n", + " 'K_thetaB': ,\n", + " 'dssp_filter': True,\n", + " 'guest_atoms': None,\n", + " 'host_atoms': None,\n", + " 'host_max_distance': ,\n", + " 'host_min_distance': ,\n", + " 'host_selection': 'backbone',\n", + " 'rmsf_cutoff': },\n", + " 'solvent_equil_output_settings': {'checkpoint_interval': ,\n", + " 'checkpoint_storage_filename': 'checkpoint.chk',\n", + " 'equil_npt_structure': 'equil_npt_structure.pdb',\n", + " 'equil_nvt_structure': 'equil_nvt_structure.pdb',\n", + " 'forcefield_cache': 'db.json',\n", + " 'log_output': 'equil_simulation.log',\n", + " 'minimized_structure': 'minimized.pdb',\n", + " 'output_indices': 'not water',\n", + " 'preminimized_structure': 'system.pdb',\n", + " 'production_trajectory_filename': 'production_equil.xtc',\n", + " 'trajectory_write_interval': },\n", + " 'solvent_equil_simulation_settings': {'equilibration_length': ,\n", + " 'equilibration_length_nvt': ,\n", + " 'minimization_steps': 5000,\n", + " 'production_length': },\n", + " 'solvent_lambda_settings': {'lambda_elec': [0.0,\n", + " 0.25,\n", + " 0.5,\n", + " 0.75,\n", + " 1.0,\n", + " 1.0,\n", + " 1.0,\n", + " 1.0,\n", + " 1.0,\n", + " 1.0,\n", + " 1.0,\n", + " 1.0,\n", + " 1.0,\n", + " 1.0],\n", + " 'lambda_restraints': [0.0,\n", + " 0.0,\n", + " 0.0,\n", + " 0.0,\n", + " 0.0,\n", + " 0.0,\n", + " 0.0,\n", + " 0.0,\n", + " 0.0,\n", + " 0.0,\n", + " 0.0,\n", + " 0.0,\n", + " 0.0,\n", + " 0.0],\n", + " 'lambda_vdw': [0.0,\n", + " 0.0,\n", + " 0.0,\n", + " 0.0,\n", + " 0.0,\n", + " 0.12,\n", + " 0.24,\n", + " 0.36,\n", + " 0.48,\n", + " 0.6,\n", + " 0.7,\n", + " 0.77,\n", + " 0.85,\n", + " 1.0]},\n", + " 'solvent_output_settings': {'checkpoint_interval': ,\n", + " 'checkpoint_storage_filename': 'solvent_checkpoint.nc',\n", + " 'forcefield_cache': 'db.json',\n", + " 'output_filename': 'solvent.nc',\n", + " 'output_indices': 'not water',\n", + " 'output_structure': 'alchemical_system.pdb',\n", + " 'positions_write_frequency': ,\n", + " 'velocities_write_frequency': None},\n", + " 'solvent_simulation_settings': {'early_termination_target_error': ,\n", + " 'equilibration_length': ,\n", + " 'minimization_steps': 5000,\n", + " 'n_replicas': 14,\n", + " 'production_length': ,\n", + " 'real_time_analysis_interval': ,\n", + " 'real_time_analysis_minimum_time': ,\n", + " 'sampler_method': 'repex',\n", + " 'sams_flatness_criteria': 'logZ-flatness',\n", + " 'sams_gamma0': 1.0,\n", + " 'time_per_iteration': },\n", + " 'solvent_solvation_settings': {'box_shape': 'cube',\n", + " 'box_size': None,\n", + " 'box_vectors': None,\n", + " 'number_of_solvent_molecules': None,\n", + " 'solvent_model': 'tip3p',\n", + " 'solvent_padding': },\n", + " 'thermo_settings': {'ph': None,\n", + " 'pressure': ,\n", + " 'redox_potential': None,\n", + " 'temperature': }}\n" + ] + } + ], + "source": [ + "settings" + ] + }, + { + "cell_type": "markdown", + "id": "f2d77ba4-f6d7-465f-8933-1cf35748d71f", + "metadata": {}, + "source": [ + "Displaying the default values:" + ] + }, + { + "cell_type": "code", + "execution_count": 10, + "id": "82c3e1ea-2bf6-47ec-bf1d-fe06adb6ea10", + "metadata": {}, + "outputs": [ + { + "data": { + "text/html": [ + "298.15 kelvin" + ], + "text/latex": [ + "$298.15\\ \\mathrm{kelvin}$" + ], + "text/plain": [ + "298.15 " + ] + }, + "execution_count": 10, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [ + "settings.thermo_settings.temperature # Simulation temperature" + ] + }, + { + "cell_type": "code", + "execution_count": 11, + "id": "05d407e9-8ddb-4c53-be73-88ec65f4a93e", + "metadata": {}, + "outputs": [ + { + "data": { + "text/plain": [ + "[0.0, 0.25, 0.5, 0.75, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0]" + ] + }, + "execution_count": 11, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [ + "settings.solvent_lambda_settings.lambda_elec # List of floats of lambda values for the electrostatics for the solvent leg" + ] + }, + { + "cell_type": "code", + "execution_count": 12, + "id": "cbaa744c-9b3e-45ca-b6e1-227e80446623", + "metadata": {}, + "outputs": [ + { + "data": { + "text/html": [ + "1.0 nanosecond" + ], + "text/latex": [ + "$1.0\\ \\mathrm{nanosecond}$" + ], + "text/plain": [ + "1.0 " + ] + }, + "execution_count": 12, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [ + "settings.solvent_simulation_settings.equilibration_length # Length of the NPT equilibration in the solvent, prior to running the ABFE calculation" + ] + }, + { + "cell_type": "markdown", + "id": "9f81f879-9eea-4af0-b772-e28832912487", + "metadata": {}, + "source": [ + "By default we run 3 repeats with solvent and complex simulation lengths of 10 ns over 14 and 30 lambda windows. \n", + "To speed things up here we instead run 1 repeat with both solvent and complex simulation lengths of 0.5 ns over 14 and 30 lambda windows.\n", + "\n", + "Changing default values:" + ] + }, + { + "cell_type": "code", + "execution_count": 13, + "id": "e83630f0", + "metadata": {}, + "outputs": [], + "source": [ + "from openff.units import unit\n", + "\n", + "# change the values\n", + "settings.protocol_repeats = 1\n", + "settings.solvent_lambda_settings.lambda_elec = [0.0, 0.26, 0.5, 0.75, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0]" + ] + }, + { + "cell_type": "code", + "execution_count": 14, + "id": "55067780-d228-4661-8c1e-5cb0217fd2dc", + "metadata": {}, + "outputs": [], + "source": [ + "settings.solvent_simulation_settings.equilibration_length = 10 * unit.picosecond\n", + "settings.solvent_simulation_settings.production_length = 500 * unit.picosecond\n", + "settings.complex_simulation_settings.equilibration_length = 10 * unit.picosecond\n", + "settings.complex_simulation_settings.production_length = 500 * unit.picosecond\n", + "settings.engine_settings.compute_platform = 'CUDA'" + ] + }, + { + "cell_type": "markdown", + "id": "af14d630-e933-4054-9444-e96af7dfcc80", + "metadata": { + "slideshow": { + "slide_type": "" + }, + "tags": [] + }, + "source": [ + "Here a view of all the settings that the user can modify as shown in the examples above:" + ] + }, + { + "cell_type": "code", + "execution_count": 15, + "id": "137d3f96-00fc-4400-bf5d-b8ed355dbbec", + "metadata": {}, + "outputs": [ + { + "name": "stdout", + "output_type": "stream", + "text": [ + "{'alchemical_settings': {},\n", + " 'complex_equil_output_settings': {'checkpoint_interval': ,\n", + " 'checkpoint_storage_filename': 'checkpoint.chk',\n", + " 'equil_npt_structure': 'equil_npt_structure.pdb',\n", + " 'equil_nvt_structure': 'equil_nvt_structure.pdb',\n", + " 'forcefield_cache': 'db.json',\n", + " 'log_output': 'equil_simulation.log',\n", + " 'minimized_structure': 'minimized.pdb',\n", + " 'output_indices': 'all',\n", + " 'preminimized_structure': 'system.pdb',\n", + " 'production_trajectory_filename': 'production_equil.xtc',\n", + " 'trajectory_write_interval': },\n", + " 'complex_equil_simulation_settings': {'equilibration_length': ,\n", + " 'equilibration_length_nvt': ,\n", + " 'minimization_steps': 5000,\n", + " 'production_length': },\n", + " 'complex_lambda_settings': {'lambda_elec': [0.0,\n", + " 0.0,\n", + " 0.0,\n", + " 0.0,\n", + " 0.0,\n", + " 0.0,\n", + " 0.1,\n", + " 0.2,\n", + " 0.3,\n", + " 0.4,\n", + " 0.5,\n", + " 0.6,\n", + " 0.7,\n", + " 0.8,\n", + " 0.9,\n", + " 1.0,\n", + " 1.0,\n", + " 1.0,\n", + " 1.0,\n", + " 1.0,\n", + " 1.0,\n", + " 1.0,\n", + " 1.0,\n", + " 1.0,\n", + " 1.0,\n", + " 1.0,\n", + " 1.0,\n", + " 1.0,\n", + " 1.0,\n", + " 1.0],\n", + " 'lambda_restraints': [0.0,\n", + " 0.2,\n", + " 0.4,\n", + " 0.6,\n", + " 0.8,\n", + " 1.0,\n", + " 1.0,\n", + " 1.0,\n", + " 1.0,\n", + " 1.0,\n", + " 1.0,\n", + " 1.0,\n", + " 1.0,\n", + " 1.0,\n", + " 1.0,\n", + " 1.0,\n", + " 1.0,\n", + " 1.0,\n", + " 1.0,\n", + " 1.0,\n", + " 1.0,\n", + " 1.0,\n", + " 1.0,\n", + " 1.0,\n", + " 1.0,\n", + " 1.0,\n", + " 1.0,\n", + " 1.0,\n", + " 1.0,\n", + " 1.0],\n", + " 'lambda_vdw': [0.0,\n", + " 0.0,\n", + " 0.0,\n", + " 0.0,\n", + " 0.0,\n", + " 0.0,\n", + " 0.0,\n", + " 0.0,\n", + " 0.0,\n", + " 0.0,\n", + " 0.0,\n", + " 0.0,\n", + " 0.0,\n", + " 0.0,\n", + " 0.0,\n", + " 0.0,\n", + " 0.1,\n", + " 0.2,\n", + " 0.3,\n", + " 0.4,\n", + " 0.5,\n", + " 0.6,\n", + " 0.65,\n", + " 0.7,\n", + " 0.75,\n", + " 0.8,\n", + " 0.85,\n", + " 0.9,\n", + " 0.95,\n", + " 1.0]},\n", + " 'complex_output_settings': {'checkpoint_interval': ,\n", + " 'checkpoint_storage_filename': 'complex_checkpoint.nc',\n", + " 'forcefield_cache': 'db.json',\n", + " 'output_filename': 'complex.nc',\n", + " 'output_indices': 'not water',\n", + " 'output_structure': 'alchemical_system.pdb',\n", + " 'positions_write_frequency': ,\n", + " 'velocities_write_frequency': None},\n", + " 'complex_simulation_settings': {'early_termination_target_error': ,\n", + " 'equilibration_length': ,\n", + " 'minimization_steps': 5000,\n", + " 'n_replicas': 30,\n", + " 'production_length': ,\n", + " 'real_time_analysis_interval': ,\n", + " 'real_time_analysis_minimum_time': ,\n", + " 'sampler_method': 'repex',\n", + " 'sams_flatness_criteria': 'logZ-flatness',\n", + " 'sams_gamma0': 1.0,\n", + " 'time_per_iteration': },\n", + " 'complex_solvation_settings': {'box_shape': 'cube',\n", + " 'box_size': None,\n", + " 'box_vectors': None,\n", + " 'number_of_solvent_molecules': None,\n", + " 'solvent_model': 'tip3p',\n", + " 'solvent_padding': },\n", + " 'engine_settings': {'compute_platform': 'CUDA', 'gpu_device_index': None},\n", + " 'forcefield_settings': {'constraints': 'hbonds',\n", + " 'forcefields': ['amber/ff14SB.xml',\n", + " 'amber/tip3p_standard.xml',\n", + " 'amber/tip3p_HFE_multivalent.xml',\n", + " 'amber/phosaa10.xml'],\n", + " 'hydrogen_mass': 3.0,\n", + " 'nonbonded_cutoff': ,\n", + " 'nonbonded_method': 'PME',\n", + " 'rigid_water': True,\n", + " 'small_molecule_forcefield': 'openff-2.1.1'},\n", + " 'integrator_settings': {'barostat_frequency': ,\n", + " 'constraint_tolerance': 1e-06,\n", + " 'langevin_collision_rate': ,\n", + " 'n_restart_attempts': 20,\n", + " 'reassign_velocities': False,\n", + " 'remove_com': False,\n", + " 'timestep': },\n", + " 'partial_charge_settings': {'nagl_model': None,\n", + " 'number_of_conformers': None,\n", + " 'off_toolkit_backend': 'ambertools',\n", + " 'partial_charge_method': 'am1bcc'},\n", + " 'protocol_repeats': 1,\n", + " 'restraint_settings': {'K_phiA': ,\n", + " 'K_phiB': ,\n", + " 'K_phiC': ,\n", + " 'K_r': ,\n", + " 'K_thetaA': ,\n", + " 'K_thetaB': ,\n", + " 'dssp_filter': True,\n", + " 'guest_atoms': None,\n", + " 'host_atoms': None,\n", + " 'host_max_distance': ,\n", + " 'host_min_distance': ,\n", + " 'host_selection': 'backbone',\n", + " 'rmsf_cutoff': },\n", + " 'solvent_equil_output_settings': {'checkpoint_interval': ,\n", + " 'checkpoint_storage_filename': 'checkpoint.chk',\n", + " 'equil_npt_structure': 'equil_npt_structure.pdb',\n", + " 'equil_nvt_structure': 'equil_nvt_structure.pdb',\n", + " 'forcefield_cache': 'db.json',\n", + " 'log_output': 'equil_simulation.log',\n", + " 'minimized_structure': 'minimized.pdb',\n", + " 'output_indices': 'not water',\n", + " 'preminimized_structure': 'system.pdb',\n", + " 'production_trajectory_filename': 'production_equil.xtc',\n", + " 'trajectory_write_interval': },\n", + " 'solvent_equil_simulation_settings': {'equilibration_length': ,\n", + " 'equilibration_length_nvt': ,\n", + " 'minimization_steps': 5000,\n", + " 'production_length': },\n", + " 'solvent_lambda_settings': {'lambda_elec': [0.0,\n", + " 0.26,\n", + " 0.5,\n", + " 0.75,\n", + " 1.0,\n", + " 1.0,\n", + " 1.0,\n", + " 1.0,\n", + " 1.0,\n", + " 1.0,\n", + " 1.0,\n", + " 1.0,\n", + " 1.0,\n", + " 1.0],\n", + " 'lambda_restraints': [0.0,\n", + " 0.0,\n", + " 0.0,\n", + " 0.0,\n", + " 0.0,\n", + " 0.0,\n", + " 0.0,\n", + " 0.0,\n", + " 0.0,\n", + " 0.0,\n", + " 0.0,\n", + " 0.0,\n", + " 0.0,\n", + " 0.0],\n", + " 'lambda_vdw': [0.0,\n", + " 0.0,\n", + " 0.0,\n", + " 0.0,\n", + " 0.0,\n", + " 0.12,\n", + " 0.24,\n", + " 0.36,\n", + " 0.48,\n", + " 0.6,\n", + " 0.7,\n", + " 0.77,\n", + " 0.85,\n", + " 1.0]},\n", + " 'solvent_output_settings': {'checkpoint_interval': ,\n", + " 'checkpoint_storage_filename': 'solvent_checkpoint.nc',\n", + " 'forcefield_cache': 'db.json',\n", + " 'output_filename': 'solvent.nc',\n", + " 'output_indices': 'not water',\n", + " 'output_structure': 'alchemical_system.pdb',\n", + " 'positions_write_frequency': ,\n", + " 'velocities_write_frequency': None},\n", + " 'solvent_simulation_settings': {'early_termination_target_error': ,\n", + " 'equilibration_length': ,\n", + " 'minimization_steps': 5000,\n", + " 'n_replicas': 14,\n", + " 'production_length': ,\n", + " 'real_time_analysis_interval': ,\n", + " 'real_time_analysis_minimum_time': ,\n", + " 'sampler_method': 'repex',\n", + " 'sams_flatness_criteria': 'logZ-flatness',\n", + " 'sams_gamma0': 1.0,\n", + " 'time_per_iteration': },\n", + " 'solvent_solvation_settings': {'box_shape': 'cube',\n", + " 'box_size': None,\n", + " 'box_vectors': None,\n", + " 'number_of_solvent_molecules': None,\n", + " 'solvent_model': 'tip3p',\n", + " 'solvent_padding': },\n", + " 'thermo_settings': {'ph': None,\n", + " 'pressure': ,\n", + " 'redox_potential': None,\n", + " 'temperature': }}\n" + ] + } + ], + "source": [ + "settings" + ] + }, + { + "cell_type": "markdown", + "id": "8c32f1b9-b09e-41ac-b66d-3fbc8ee433ec", + "metadata": {}, + "source": [ + "### Creating the `Protocol`\n", + "With the Settings inspected and adjusted, we can provide these to the `Protocol`. This `Protocol` defines the procedure to estimate a free energy difference between two chemical systems, with the details of the two end states yet to be defined." + ] + }, + { + "cell_type": "code", + "execution_count": 16, + "id": "23f6322b-0336-4aa9-b9d0-ebe533dc5753", + "metadata": {}, + "outputs": [], + "source": [ + "protocol = AbsoluteBindingProtocol(settings=settings)" + ] + }, + { + "cell_type": "markdown", + "id": "7f1dfcff-bb06-4508-9f16-4e3de18a5f93", + "metadata": {}, + "source": [ + "## 4. Running the ABFE simulation" + ] + }, + { + "cell_type": "markdown", + "id": "fe618563-c445-4fb3-bc0c-6c08148ddede", + "metadata": {}, + "source": [ + "### (a) Using the CLI" + ] + }, + { + "cell_type": "markdown", + "id": "38129396-ba19-46e9-9eb0-36b0e3a7ad3c", + "metadata": {}, + "source": [ + "Once we have the ChemicalSystems, and the Protocol, we can create the Transformation. " + ] + }, + { + "cell_type": "code", + "execution_count": 17, + "id": "1231fad8-b37d-4008-a851-5ad546386286", + "metadata": {}, + "outputs": [], + "source": [ + "transformation = openfe.Transformation(\n", + " stateA=systemA,\n", + " stateB=systemB,\n", + " mapping=None,\n", + " protocol=protocol, # use protocol created above\n", + " name=f\"{systemA.name}\"\n", + " )" + ] + }, + { + "cell_type": "markdown", + "id": "451e3345-0b30-4dbf-93b5-28847fad1c9a", + "metadata": {}, + "source": [ + "We'll write out the transformation to disk, so that it can be run using the openfe quickrun command:" + ] + }, + { + "cell_type": "code", + "execution_count": 18, + "id": "b69efbcd-b888-4afc-a33e-01860889f408", + "metadata": {}, + "outputs": [], + "source": [ + "import pathlib\n", + "# first we create the directory\n", + "transformation_dir = pathlib.Path(\"abfe_json\")\n", + "transformation_dir.mkdir(exist_ok=True)\n", + "\n", + "# then we write out the transformation\n", + "transformation.dump(transformation_dir / f\"{transformation.name}.json\")" + ] + }, + { + "cell_type": "markdown", + "id": "5b4f7397-d79e-4bea-a473-1750b27d7b44", + "metadata": {}, + "source": [ + "You can run the ABFE simulation from the CLI by using the `openfe quickrun` command. It takes a transformation JSON as input, and the flags -o to give the final output JSON file and -d for the directory where simulation results should be stored. For example,\n", + "\n", + "`openfe quickrun path/to/transformation.json -o results.json -d working-directory`\n", + "\n", + "where path/to/transformation.json is the path to one of the files created above." + ] + }, + { + "cell_type": "markdown", + "id": "bc919dc3-1281-49d2-ad92-4a3355d8bbe5", + "metadata": {}, + "source": [ + "### (b) Using the Python API" + ] + }, + { + "cell_type": "markdown", + "id": "21b64394-fdc7-47e9-aadd-488a55c1d0bb", + "metadata": {}, + "source": [ + "**Creating the `ProtocolDAG`**\n", + "\n", + "Once we have the two `ChemicalSystem`s, and the `Protocol`, we can create the `ProtocolDAG`.\n", + "\n", + "This creates a directed-acyclic-graph (DAG) of computational tasks necessary for creating an estimate of the free energy difference between the two chemical systems." + ] + }, + { + "cell_type": "code", + "execution_count": 19, + "id": "44ba94ca", + "metadata": {}, + "outputs": [], + "source": [ + "dag = protocol.create(stateA=systemA, stateB=systemB, mapping=None)" + ] + }, + { + "cell_type": "markdown", + "id": "4283dfe4", + "metadata": {}, + "source": [ + "To summarize, this `ProtocolDAG` contains:\n", + "- chemical models of both sides of the alchemical transformation in `systemA` and `systemB`\n", + "- a description of the exact computational algorithm to use to perform the estimate in `protocol`\n", + "- the `mapping` is set to `None` since no atoms are mapped in the ABFE protocol" + ] + }, + { + "cell_type": "markdown", + "id": "1e29d1c8", + "metadata": {}, + "source": [ + "**Executing the simulation**\n", + "\n", + "The DAG contains many invdividual jobs. We can execute them sequentially in this notebook using the `gufe.protocols.execute` function.\n", + "\n", + "In a more realistic (expansive) situation we would farm off the individual jobs to a HPC cluster or cloud compute service so they could be executed in parallel.\n", + "\n", + "Note: we use the `shared_basedir` and `scratch_basedir` argument of `execute_DAG` in order to set the directory where the simulation files are written to" + ] + }, + { + "cell_type": "code", + "execution_count": 20, + "id": "6dbedb47-46b9-4c22-ad74-a580174a359c", + "metadata": {}, + "outputs": [], + "source": [ + "from gufe.protocols import execute_DAG\n", + "import pathlib" + ] + }, + { + "cell_type": "code", + "execution_count": 27, + "id": "be690ef1-3243-4114-b56f-5babbb660af6", + "metadata": { + "scrolled": true + }, + "outputs": [ + { + "ename": "NameError", + "evalue": "name 'execute_DAG' is not defined", + "output_type": "error", + "traceback": [ + "\u001b[0;31m---------------------------------------------------------------------------\u001b[0m", + "\u001b[0;31mNameError\u001b[0m Traceback (most recent call last)", + "Cell \u001b[0;32mIn[27], line 6\u001b[0m\n\u001b[1;32m 3\u001b[0m path\u001b[38;5;241m.\u001b[39mmkdir()\n\u001b[1;32m 5\u001b[0m \u001b[38;5;66;03m# Execute the DAG\u001b[39;00m\n\u001b[0;32m----> 6\u001b[0m dag_results \u001b[38;5;241m=\u001b[39m \u001b[43mexecute_DAG\u001b[49m(dag, scratch_basedir\u001b[38;5;241m=\u001b[39mpath, shared_basedir\u001b[38;5;241m=\u001b[39mpath, n_retries\u001b[38;5;241m=\u001b[39m\u001b[38;5;241m3\u001b[39m)\n", + "\u001b[0;31mNameError\u001b[0m: name 'execute_DAG' is not defined" + ] + } + ], + "source": [ + "# Finally we can run the simulations\n", + "path = pathlib.Path('./abfe_results')\n", + "path.mkdir()\n", + "\n", + "# Execute the DAG\n", + "dag_results = execute_DAG(dag, scratch_basedir=path, shared_basedir=path, n_retries=3)" + ] + }, + { + "cell_type": "markdown", + "id": "d91f78b8-58dc-4780-880f-5a643cbb18c9", + "metadata": {}, + "source": [ + "## 6. Analysis" + ] + }, + { + "cell_type": "markdown", + "id": "27f1f7d0-a294-41a7-8b97-70878747a22d", + "metadata": {}, + "source": [ + "Finally now that we've run our simulations, let's go ahead and gather the free\n", + "energies for both phases." + ] + }, + { + "cell_type": "markdown", + "id": "8dfef043-35de-4943-a728-571a83c13161", + "metadata": {}, + "source": [ + "### Python API" + ] + }, + { + "cell_type": "markdown", + "id": "cea729d2-231f-4759-8a11-d6d09c1428fb", + "metadata": {}, + "source": [ + "If you executed the simulations using the Python API, you will have generated a `dag_results` object. You can analyze these results by calling the Protocols' `gather()` method. This takes a **list** of completed DAG results and returns a `AbsoluteBindingProtocolResult` which can return a free energy estimate and uncertainty by calling the `get_estimate()` and `get_uncertainty()` methods." + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "d0f6b8fb-dde2-442a-b641-3160a70e2f84", + "metadata": {}, + "outputs": [], + "source": [ + "# Get the complex and solvent results\n", + "protocol_results = protocol.gather([dag_results])\n", + "\n", + "print(f\"ABFE dG: {protocol_results.get_estimate()}, err {protocol_results.get_uncertainty()}\")" + ] + }, + { + "cell_type": "markdown", + "id": "b23748c3-3fa6-45f2-8fcb-e471bd28dd3d", + "metadata": {}, + "source": [ + "You can save the `AbsoluteBindingProtocolResult` to a JSON output file in the following manner:" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "847b5663-2e6c-4cb2-aa9d-39d132fcff3d", + "metadata": {}, + "outputs": [], + "source": [ + "# Save the results in a json file\n", + "import gzip\n", + "import json\n", + "import gufe\n", + "outdict = {\n", + " \"estimate\": protocol_results.get_estimate(),\n", + " \"uncertainty\": protocol_results.get_uncertainty(),\n", + " \"protocol_result\": protocol_results.to_dict(),\n", + " \"unit_results\": {\n", + " unit.key: unit.to_keyed_dict()\n", + " for unit in dag_results.protocol_unit_results\n", + " }\n", + "}\n", + "\n", + "with open(\"abfe_json/toluene_results.json\") as stream:\n", + " json.dump(outdict, stream, cls=gufe.tokenization.JSON_HANDLER.encoder)" + ] + }, + { + "cell_type": "markdown", + "id": "43f3626a-74c1-4835-be7b-fd6bf0c81562", + "metadata": {}, + "source": [ + "### CLI / Quickrun" + ] + }, + { + "cell_type": "markdown", + "id": "aa3978a2-ed90-4706-b3be-554237d40751", + "metadata": {}, + "source": [ + "If you ran the simulation using the CLI (i.e. by calling `openfe quickrun` ) you will end up with the same JSON output file as the one created in the previous cell. To get your simulation results you can load them back into Python in the following manner:" + ] + }, + { + "cell_type": "code", + "execution_count": 19, + "id": "f62f69a1-09c0-4a4a-9b37-9663b51a75ac", + "metadata": {}, + "outputs": [], + "source": [ + "import gzip\n", + "import json\n", + "import gufe\n", + "\n", + "outfile = \"abfe_json/toluene_results.json\"\n", + "with open(outfile) as stream:\n", + " results = json.load(stream)\n", + " estimate = results['estimate']\n", + " uncertainty = results['uncertainty']" + ] + }, + { + "cell_type": "code", + "execution_count": 20, + "id": "3b459b28-a4dc-4fa9-a961-b106c45d79ce", + "metadata": {}, + "outputs": [ + { + "data": { + "text/plain": [ + "{'magnitude': -0.7536190151704971,\n", + " 'unit': 'kilocalorie_per_mole',\n", + " ':is_custom:': True,\n", + " 'pint_unit_registry': 'openff_units'}" + ] + }, + "execution_count": 20, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [ + "estimate" + ] + } + ], + "metadata": { + "kernelspec": { + "display_name": "Python 3 (ipykernel)", + "language": "python", + "name": "python3" + }, + "language_info": { + "codemirror_mode": { + "name": "ipython", + "version": 3 + }, + "file_extension": ".py", + "mimetype": "text/x-python", + "name": "python", + "nbconvert_exporter": "python", + "pygments_lexer": "ipython3", + "version": "3.12.8" + } + }, + "nbformat": 4, + "nbformat_minor": 5 +} From 33c5ff70c7dc9a2ef33b5aebcb49d14658c22d61 Mon Sep 17 00:00:00 2001 From: hannahbaumann Date: Thu, 24 Apr 2025 10:52:37 +0200 Subject: [PATCH 2/6] Comment out python API execution and analysis lines, adding comments --- abfe_tutorial/python_tutorial.ipynb | 57 ++++++++++++----------------- 1 file changed, 24 insertions(+), 33 deletions(-) diff --git a/abfe_tutorial/python_tutorial.ipynb b/abfe_tutorial/python_tutorial.ipynb index 3210878..2619184 100644 --- a/abfe_tutorial/python_tutorial.ipynb +++ b/abfe_tutorial/python_tutorial.ipynb @@ -986,7 +986,7 @@ "source": [ "**Executing the simulation**\n", "\n", - "The DAG contains many invdividual jobs. We can execute them sequentially in this notebook using the `gufe.protocols.execute` function.\n", + "The DAG contains many invdividual jobs. We could execute them sequentially in this notebook using the `gufe.protocols.execute` function, however, this calculation is too expensive to be run in that manner, therefore the `execulte_DAG` command is commented out here.\n", "\n", "In a more realistic (expansive) situation we would farm off the individual jobs to a HPC cluster or cloud compute service so they could be executed in parallel.\n", "\n", @@ -1006,31 +1006,20 @@ }, { "cell_type": "code", - "execution_count": 27, + "execution_count": null, "id": "be690ef1-3243-4114-b56f-5babbb660af6", "metadata": { "scrolled": true }, - "outputs": [ - { - "ename": "NameError", - "evalue": "name 'execute_DAG' is not defined", - "output_type": "error", - "traceback": [ - "\u001b[0;31m---------------------------------------------------------------------------\u001b[0m", - "\u001b[0;31mNameError\u001b[0m Traceback (most recent call last)", - "Cell \u001b[0;32mIn[27], line 6\u001b[0m\n\u001b[1;32m 3\u001b[0m path\u001b[38;5;241m.\u001b[39mmkdir()\n\u001b[1;32m 5\u001b[0m \u001b[38;5;66;03m# Execute the DAG\u001b[39;00m\n\u001b[0;32m----> 6\u001b[0m dag_results \u001b[38;5;241m=\u001b[39m \u001b[43mexecute_DAG\u001b[49m(dag, scratch_basedir\u001b[38;5;241m=\u001b[39mpath, shared_basedir\u001b[38;5;241m=\u001b[39mpath, n_retries\u001b[38;5;241m=\u001b[39m\u001b[38;5;241m3\u001b[39m)\n", - "\u001b[0;31mNameError\u001b[0m: name 'execute_DAG' is not defined" - ] - } - ], + "outputs": [], "source": [ "# Finally we can run the simulations\n", "path = pathlib.Path('./abfe_results')\n", "path.mkdir()\n", "\n", "# Execute the DAG\n", - "dag_results = execute_DAG(dag, scratch_basedir=path, shared_basedir=path, n_retries=3)" + "# Commented out since this would be too expensive to run in this notebook.\n", + "# dag_results = execute_DAG(dag, scratch_basedir=path, shared_basedir=path, n_retries=3)" ] }, { @@ -1063,7 +1052,9 @@ "id": "cea729d2-231f-4759-8a11-d6d09c1428fb", "metadata": {}, "source": [ - "If you executed the simulations using the Python API, you will have generated a `dag_results` object. You can analyze these results by calling the Protocols' `gather()` method. This takes a **list** of completed DAG results and returns a `AbsoluteBindingProtocolResult` which can return a free energy estimate and uncertainty by calling the `get_estimate()` and `get_uncertainty()` methods." + "If you executed the simulations using the Python API, you will have generated a `dag_results` object. You can analyze these results by calling the Protocols' `gather()` method. This takes a **list** of completed DAG results and returns a `AbsoluteBindingProtocolResult` which can return a free energy estimate and uncertainty by calling the `get_estimate()` and `get_uncertainty()` methods.\n", + "\n", + "The code for this part is commented out since executing the DAG in this notebook would be too expensive. " ] }, { @@ -1074,9 +1065,9 @@ "outputs": [], "source": [ "# Get the complex and solvent results\n", - "protocol_results = protocol.gather([dag_results])\n", + "# protocol_results = protocol.gather([dag_results])\n", "\n", - "print(f\"ABFE dG: {protocol_results.get_estimate()}, err {protocol_results.get_uncertainty()}\")" + "# print(f\"ABFE dG: {protocol_results.get_estimate()}, err {protocol_results.get_uncertainty()}\")" ] }, { @@ -1095,21 +1086,21 @@ "outputs": [], "source": [ "# Save the results in a json file\n", - "import gzip\n", - "import json\n", - "import gufe\n", - "outdict = {\n", - " \"estimate\": protocol_results.get_estimate(),\n", - " \"uncertainty\": protocol_results.get_uncertainty(),\n", - " \"protocol_result\": protocol_results.to_dict(),\n", - " \"unit_results\": {\n", - " unit.key: unit.to_keyed_dict()\n", - " for unit in dag_results.protocol_unit_results\n", - " }\n", - "}\n", + "# import gzip\n", + "# import json\n", + "# import gufe\n", + "# outdict = {\n", + "# \"estimate\": protocol_results.get_estimate(),\n", + "# \"uncertainty\": protocol_results.get_uncertainty(),\n", + "# \"protocol_result\": protocol_results.to_dict(),\n", + "# \"unit_results\": {\n", + "# unit.key: unit.to_keyed_dict()\n", + "# for unit in dag_results.protocol_unit_results\n", + "# }\n", + "# }\n", "\n", - "with open(\"abfe_json/toluene_results.json\") as stream:\n", - " json.dump(outdict, stream, cls=gufe.tokenization.JSON_HANDLER.encoder)" + "# with open(\"abfe_json/toluene_results.json\") as stream:\n", + "# json.dump(outdict, stream, cls=gufe.tokenization.JSON_HANDLER.encoder)" ] }, { From a97d2a13335e56b094ecb5534dca86e174e3fd70 Mon Sep 17 00:00:00 2001 From: hannahbaumann Date: Thu, 24 Apr 2025 15:58:36 +0200 Subject: [PATCH 3/6] Address review comments --- abfe_tutorial/python_tutorial.ipynb | 22 +++++++++++++--------- 1 file changed, 13 insertions(+), 9 deletions(-) diff --git a/abfe_tutorial/python_tutorial.ipynb b/abfe_tutorial/python_tutorial.ipynb index 2619184..23c6222 100644 --- a/abfe_tutorial/python_tutorial.ipynb +++ b/abfe_tutorial/python_tutorial.ipynb @@ -7,7 +7,7 @@ "source": [ "# Setting up and running absolute binding free energy calculations\n", "\n", - "This tutorial gives a step-by-step process to set up absolute binding free energy (ABFE) simulation campaign using OpenFE. In this tutorial we are performing an absolute binding free energy calculation of toluene binding to T4 Lysozyme.\n", + "This tutorial gives a step-by-step process to set up an absolute binding free energy (ABFE) simulation campaign using OpenFE. In this tutorial we are performing an absolute binding free energy calculation of toluene binding to T4 Lysozyme.\n", "\n", "The absolute binding free energy is obtained through a thermodynamic cycle. The interactions of the molecule are decoupled both in solvent, giving $\\Delta G$(solvent) and in the complex, giving $\\Delta G$(complex), which allows calculation of the absolute binding free energy, $\\Delta G$(ABFE). \n", "\n", @@ -40,7 +40,7 @@ "source": [ "## 1. Loading the ligand\n", "\n", - "First we must load the chemical models between which we wish to calculate free energies.\n", + "First we must load the chemical models for which we wish to calculate the binding free energy.\n", "In this example these are initially stored in a molfile (`.sdf`) containing multiple molecules.\n", "This can be loaded using the `SDMolSupplier` class from rdkit and passed to openfe." ] @@ -64,7 +64,7 @@ "source": [ "## 2. Creating `ChemicalSystem`s\n", "\n", - "OpenFE describes complex molecular systems as being composed of `Component`s. For example, we have `SmallMoleculeComponent` for each small molecule in the `LigandNetwork`. We'll create a `SolventComponent` to describe the solvent, and a `ProteinComponent` to describe the protein.\n", + "OpenFE describes complex molecular systems as being composed of `Component`s. For example, we have `SmallMoleculeComponent` for each small molecule, a `SolventComponent` to describe the solvent, and a `ProteinComponent` to describe the protein.\n", "\n", "The `Component`s are joined in a `ChemicalSystem`, which describes all the particles in the simulation.\n", "\n", @@ -172,7 +172,9 @@ "cell_type": "code", "execution_count": 9, "id": "8b99f77f-c70c-436d-b4eb-fb462a4b043e", - "metadata": {}, + "metadata": { + "scrolled": true + }, "outputs": [ { "name": "stdout", @@ -475,23 +477,25 @@ }, { "cell_type": "code", - "execution_count": 11, + "execution_count": 22, "id": "05d407e9-8ddb-4c53-be73-88ec65f4a93e", "metadata": {}, "outputs": [ { "data": { "text/plain": [ - "[0.0, 0.25, 0.5, 0.75, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0]" + "[0.0, 0.26, 0.5, 0.75, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0]" ] }, - "execution_count": 11, + "execution_count": 22, "metadata": {}, "output_type": "execute_result" } ], "source": [ - "settings.solvent_lambda_settings.lambda_elec # List of floats of lambda values for the electrostatics for the solvent leg" + "# List of floats of lambda values for the electrostatics for the solvent leg, \n", + "# where 0.0 is fully interacting and at lambda 1.0 the interactions are turned off.\n", + "settings.solvent_lambda_settings.lambda_elec " ] }, { @@ -543,7 +547,7 @@ "\n", "# change the values\n", "settings.protocol_repeats = 1\n", - "settings.solvent_lambda_settings.lambda_elec = [0.0, 0.26, 0.5, 0.75, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0]" + "settings.solvent_lambda_settings.lambda_elec = [0.0, 0.2, 0.4, 0.75, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0]" ] }, { From f41b6bec704efff92e9e546a74fb9e9de30161a7 Mon Sep 17 00:00:00 2001 From: hannahbaumann Date: Fri, 25 Apr 2025 10:21:35 +0200 Subject: [PATCH 4/6] Addressing more review comments --- abfe_tutorial/abfe_json/toluene.json | 2 +- abfe_tutorial/python_tutorial.ipynb | 426 ++------------------------- 2 files changed, 25 insertions(+), 403 deletions(-) diff --git a/abfe_tutorial/abfe_json/toluene.json b/abfe_tutorial/abfe_json/toluene.json index f1da95b..1d43abb 100644 --- a/abfe_tutorial/abfe_json/toluene.json +++ b/abfe_tutorial/abfe_json/toluene.json @@ -1 +1 @@ -{":version:": 1, "__module__": "gufe.transformations.transformation", "__qualname__": "Transformation", "mapping": null, "name": "toluene", "protocol": {":version:": 1, "__module__": "openfe.protocols.openmm_afe.equil_binding_afe_method", "__qualname__": "AbsoluteBindingProtocol", "settings": {":is_custom:": true, "__class__": "AbsoluteBindingSettings", "__module__": "openfe.protocols.openmm_afe.equil_afe_settings", "alchemical_settings": {":is_custom:": true, "__class__": "AlchemicalSettings", "__module__": "openfe.protocols.openmm_afe.equil_afe_settings"}, "complex_equil_output_settings": {":is_custom:": true, "__class__": "MDOutputSettings", "__module__": "openfe.protocols.openmm_utils.omm_settings", "checkpoint_interval": {":is_custom:": true, "magnitude": 250.0, "pint_unit_registry": "openff_units", "unit": "picosecond"}, "checkpoint_storage_filename": "checkpoint.chk", "equil_npt_structure": "equil_npt_structure.pdb", "equil_nvt_structure": "equil_nvt_structure.pdb", "forcefield_cache": "db.json", "log_output": "equil_simulation.log", "minimized_structure": "minimized.pdb", "output_indices": "all", "preminimized_structure": "system.pdb", "production_trajectory_filename": "production_equil.xtc", "trajectory_write_interval": {":is_custom:": true, "magnitude": 20.0, "pint_unit_registry": "openff_units", "unit": "picosecond"}}, "complex_equil_simulation_settings": {":is_custom:": true, "__class__": "MDSimulationSettings", "__module__": "openfe.protocols.openmm_utils.omm_settings", "equilibration_length": {":is_custom:": true, "magnitude": 0.5, "pint_unit_registry": "openff_units", "unit": "nanosecond"}, "equilibration_length_nvt": {":is_custom:": true, "magnitude": 0.25, 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"name": ""}, "solvent": {":version:": 1, "__module__": "gufe.components.solventcomponent", "__qualname__": "SolventComponent", "ion_concentration": "0.15 molar", "negative_ion": "Cl-", "neutralize": true, "positive_ion": "Na+", "smiles": "O"}}, "name": ""}} \ No newline at end of file diff --git a/abfe_tutorial/python_tutorial.ipynb b/abfe_tutorial/python_tutorial.ipynb index 23c6222..9a96228 100644 --- a/abfe_tutorial/python_tutorial.ipynb +++ b/abfe_tutorial/python_tutorial.ipynb @@ -11,7 +11,7 @@ "\n", "The absolute binding free energy is obtained through a thermodynamic cycle. The interactions of the molecule are decoupled both in solvent, giving $\\Delta G$(solvent) and in the complex, giving $\\Delta G$(complex), which allows calculation of the absolute binding free energy, $\\Delta G$(ABFE). \n", "\n", - "Note: In this protocol, the coulombic interactions of the molecule are fully turned off (annihilated), while the Lennard-Jones interactions are decoupled, meaning the intermolecular interactions turned off, keeping the intramolecular Lennard-Jones interactions." + "Note: In this `Protocol`, the coulombic interactions of the molecule are fully turned off (annihilated), while the Lennard-Jones interactions are decoupled, meaning the intermolecular interactions are turned off, whilst keeping the intramolecular Lennard-Jones interactions." ] }, { @@ -66,16 +66,16 @@ "\n", "OpenFE describes complex molecular systems as being composed of `Component`s. For example, we have `SmallMoleculeComponent` for each small molecule, a `SolventComponent` to describe the solvent, and a `ProteinComponent` to describe the protein.\n", "\n", - "The `Component`s are joined in a `ChemicalSystem`, which describes all the particles in the simulation.\n", + "The `Component`s are joined in a `ChemicalSystem` to define the entire system.\n", "\n", - "In state A of the binding free energy protocol, the ligand is fully interacting in the complex and the `ChemicalSystem` contains the ligand, the protein, and the solvent. In the other endstate, state B, the ligand is fully decoupled in the complex. Therefore, the `ChemicalSystem` in state B only contains the protein and the solvent.\n", + "In state A of the binding free energy `Protocol`, the ligand is fully interacting in the complex and the `ChemicalSystem` contains the ligand, the protein, and the solvent. In the other endstate, state B, the ligand is fully decoupled in the complex. Therefore, the `ChemicalSystem` in state B only contains the protein and the solvent.\n", "\n", - "Note that for ABFE simulations, we are not separately defining the solvent state, but the protocol creates that based on the complex states." + "Note that for ABFE simulations, we are not separately defining the solvent state, but the `Protocol` creates that based on the complex states." ] }, { "cell_type": "code", - "execution_count": 4, + "execution_count": 3, "id": "9d2fbc22", "metadata": {}, "outputs": [], @@ -86,7 +86,7 @@ }, { "cell_type": "code", - "execution_count": 5, + "execution_count": 4, "id": "534184d1-3acc-4031-beea-144b0add1fac", "metadata": {}, "outputs": [], @@ -96,7 +96,7 @@ }, { "cell_type": "code", - "execution_count": 6, + "execution_count": 5, "id": "710285ca", "metadata": {}, "outputs": [], @@ -129,12 +129,12 @@ "source": [ "There are various different parameters which can be set to determine how the ABFE simulation will take place. \n", "\n", - "The easiest way to customize protocol settings is to start with the default settings, and modify them. Many settings carry units with them." + "The easiest way to customize `Protocol` settings is to start with the default settings, and modify them. Many settings carry units with them." ] }, { "cell_type": "code", - "execution_count": 7, + "execution_count": 6, "id": "c31c712b-4844-477b-8aa4-ded6f0c8ca5f", "metadata": {}, "outputs": [ @@ -160,7 +160,7 @@ }, { "cell_type": "code", - "execution_count": 8, + "execution_count": 7, "id": "fb839094", "metadata": {}, "outputs": [], @@ -170,7 +170,7 @@ }, { "cell_type": "code", - "execution_count": 9, + "execution_count": 8, "id": "8b99f77f-c70c-436d-b4eb-fb462a4b043e", "metadata": { "scrolled": true @@ -440,91 +440,6 @@ "settings" ] }, - { - "cell_type": "markdown", - "id": "f2d77ba4-f6d7-465f-8933-1cf35748d71f", - "metadata": {}, - "source": [ - "Displaying the default values:" - ] - }, - { - "cell_type": "code", - "execution_count": 10, - "id": "82c3e1ea-2bf6-47ec-bf1d-fe06adb6ea10", - "metadata": {}, - "outputs": [ - { - "data": { - "text/html": [ - "298.15 kelvin" - ], - "text/latex": [ - "$298.15\\ \\mathrm{kelvin}$" - ], - "text/plain": [ - "298.15 " - ] - }, - "execution_count": 10, - "metadata": {}, - "output_type": "execute_result" - } - ], - "source": [ - "settings.thermo_settings.temperature # Simulation temperature" - ] - }, - { - "cell_type": "code", - "execution_count": 22, - "id": "05d407e9-8ddb-4c53-be73-88ec65f4a93e", - "metadata": {}, - "outputs": [ - { - "data": { - "text/plain": [ - "[0.0, 0.26, 0.5, 0.75, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0]" - ] - }, - "execution_count": 22, - "metadata": {}, - "output_type": "execute_result" - } - ], - "source": [ - "# List of floats of lambda values for the electrostatics for the solvent leg, \n", - "# where 0.0 is fully interacting and at lambda 1.0 the interactions are turned off.\n", - "settings.solvent_lambda_settings.lambda_elec " - ] - }, - { - "cell_type": "code", - "execution_count": 12, - "id": "cbaa744c-9b3e-45ca-b6e1-227e80446623", - "metadata": {}, - "outputs": [ - { - "data": { - "text/html": [ - "1.0 nanosecond" - ], - "text/latex": [ - "$1.0\\ \\mathrm{nanosecond}$" - ], - "text/plain": [ - "1.0 " - ] - }, - "execution_count": 12, - "metadata": {}, - "output_type": "execute_result" - } - ], - "source": [ - "settings.solvent_simulation_settings.equilibration_length # Length of the NPT equilibration in the solvent, prior to running the ABFE calculation" - ] - }, { "cell_type": "markdown", "id": "9f81f879-9eea-4af0-b772-e28832912487", @@ -538,8 +453,8 @@ }, { "cell_type": "code", - "execution_count": 13, - "id": "e83630f0", + "execution_count": 9, + "id": "55067780-d228-4661-8c1e-5cb0217fd2dc", "metadata": {}, "outputs": [], "source": [ @@ -547,16 +462,6 @@ "\n", "# change the values\n", "settings.protocol_repeats = 1\n", - "settings.solvent_lambda_settings.lambda_elec = [0.0, 0.2, 0.4, 0.75, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0]" - ] - }, - { - "cell_type": "code", - "execution_count": 14, - "id": "55067780-d228-4661-8c1e-5cb0217fd2dc", - "metadata": {}, - "outputs": [], - "source": [ "settings.solvent_simulation_settings.equilibration_length = 10 * unit.picosecond\n", "settings.solvent_simulation_settings.production_length = 500 * unit.picosecond\n", "settings.complex_simulation_settings.equilibration_length = 10 * unit.picosecond\n", @@ -564,289 +469,6 @@ "settings.engine_settings.compute_platform = 'CUDA'" ] }, - { - "cell_type": "markdown", - "id": "af14d630-e933-4054-9444-e96af7dfcc80", - "metadata": { - "slideshow": { - "slide_type": "" - }, - "tags": [] - }, - "source": [ - "Here a view of all the settings that the user can modify as shown in the examples above:" - ] - }, - { - "cell_type": "code", - "execution_count": 15, - "id": "137d3f96-00fc-4400-bf5d-b8ed355dbbec", - "metadata": {}, - "outputs": [ - { - "name": "stdout", - "output_type": "stream", - "text": [ - "{'alchemical_settings': {},\n", - " 'complex_equil_output_settings': {'checkpoint_interval': ,\n", - " 'checkpoint_storage_filename': 'checkpoint.chk',\n", - " 'equil_npt_structure': 'equil_npt_structure.pdb',\n", - " 'equil_nvt_structure': 'equil_nvt_structure.pdb',\n", - " 'forcefield_cache': 'db.json',\n", - " 'log_output': 'equil_simulation.log',\n", - " 'minimized_structure': 'minimized.pdb',\n", - " 'output_indices': 'all',\n", - " 'preminimized_structure': 'system.pdb',\n", - " 'production_trajectory_filename': 'production_equil.xtc',\n", - " 'trajectory_write_interval': },\n", - " 'complex_equil_simulation_settings': {'equilibration_length': ,\n", - " 'equilibration_length_nvt': ,\n", - " 'minimization_steps': 5000,\n", - " 'production_length': },\n", - " 'complex_lambda_settings': {'lambda_elec': [0.0,\n", - " 0.0,\n", - " 0.0,\n", - " 0.0,\n", - " 0.0,\n", - " 0.0,\n", - " 0.1,\n", - " 0.2,\n", - " 0.3,\n", - " 0.4,\n", - " 0.5,\n", - " 0.6,\n", - " 0.7,\n", - " 0.8,\n", - " 0.9,\n", - " 1.0,\n", - " 1.0,\n", - " 1.0,\n", - " 1.0,\n", - " 1.0,\n", - " 1.0,\n", - " 1.0,\n", - " 1.0,\n", - " 1.0,\n", - " 1.0,\n", - " 1.0,\n", - " 1.0,\n", - " 1.0,\n", - " 1.0,\n", - " 1.0],\n", - " 'lambda_restraints': [0.0,\n", - " 0.2,\n", - " 0.4,\n", - " 0.6,\n", - " 0.8,\n", - " 1.0,\n", - " 1.0,\n", - " 1.0,\n", - " 1.0,\n", - " 1.0,\n", - " 1.0,\n", - " 1.0,\n", - " 1.0,\n", - " 1.0,\n", - " 1.0,\n", - " 1.0,\n", - " 1.0,\n", - " 1.0,\n", - " 1.0,\n", - " 1.0,\n", - " 1.0,\n", - " 1.0,\n", - " 1.0,\n", - " 1.0,\n", - " 1.0,\n", - " 1.0,\n", - " 1.0,\n", - " 1.0,\n", - " 1.0,\n", - " 1.0],\n", - " 'lambda_vdw': [0.0,\n", - " 0.0,\n", - " 0.0,\n", - " 0.0,\n", - " 0.0,\n", - " 0.0,\n", - " 0.0,\n", - " 0.0,\n", - " 0.0,\n", - " 0.0,\n", - " 0.0,\n", - " 0.0,\n", - " 0.0,\n", - " 0.0,\n", - " 0.0,\n", - " 0.0,\n", - " 0.1,\n", - " 0.2,\n", - " 0.3,\n", - " 0.4,\n", - " 0.5,\n", - " 0.6,\n", - " 0.65,\n", - " 0.7,\n", - " 0.75,\n", - " 0.8,\n", - " 0.85,\n", - " 0.9,\n", - " 0.95,\n", - " 1.0]},\n", - " 'complex_output_settings': {'checkpoint_interval': ,\n", - " 'checkpoint_storage_filename': 'complex_checkpoint.nc',\n", - " 'forcefield_cache': 'db.json',\n", - " 'output_filename': 'complex.nc',\n", - " 'output_indices': 'not water',\n", - " 'output_structure': 'alchemical_system.pdb',\n", - " 'positions_write_frequency': ,\n", - " 'velocities_write_frequency': None},\n", - " 'complex_simulation_settings': {'early_termination_target_error': ,\n", - " 'equilibration_length': ,\n", - " 'minimization_steps': 5000,\n", - " 'n_replicas': 30,\n", - " 'production_length': ,\n", - " 'real_time_analysis_interval': ,\n", - " 'real_time_analysis_minimum_time': ,\n", - " 'sampler_method': 'repex',\n", - " 'sams_flatness_criteria': 'logZ-flatness',\n", - " 'sams_gamma0': 1.0,\n", - " 'time_per_iteration': },\n", - " 'complex_solvation_settings': {'box_shape': 'cube',\n", - " 'box_size': None,\n", - " 'box_vectors': None,\n", - " 'number_of_solvent_molecules': None,\n", - " 'solvent_model': 'tip3p',\n", - " 'solvent_padding': },\n", - " 'engine_settings': {'compute_platform': 'CUDA', 'gpu_device_index': None},\n", - " 'forcefield_settings': {'constraints': 'hbonds',\n", - " 'forcefields': ['amber/ff14SB.xml',\n", - " 'amber/tip3p_standard.xml',\n", - " 'amber/tip3p_HFE_multivalent.xml',\n", - " 'amber/phosaa10.xml'],\n", - " 'hydrogen_mass': 3.0,\n", - " 'nonbonded_cutoff': ,\n", - " 'nonbonded_method': 'PME',\n", - " 'rigid_water': True,\n", - " 'small_molecule_forcefield': 'openff-2.1.1'},\n", - " 'integrator_settings': {'barostat_frequency': ,\n", - " 'constraint_tolerance': 1e-06,\n", - " 'langevin_collision_rate': ,\n", - " 'n_restart_attempts': 20,\n", - " 'reassign_velocities': False,\n", - " 'remove_com': False,\n", - " 'timestep': },\n", - " 'partial_charge_settings': {'nagl_model': None,\n", - " 'number_of_conformers': None,\n", - " 'off_toolkit_backend': 'ambertools',\n", - " 'partial_charge_method': 'am1bcc'},\n", - " 'protocol_repeats': 1,\n", - " 'restraint_settings': {'K_phiA': ,\n", - " 'K_phiB': ,\n", - " 'K_phiC': ,\n", - " 'K_r': ,\n", - " 'K_thetaA': ,\n", - " 'K_thetaB': ,\n", - " 'dssp_filter': True,\n", - " 'guest_atoms': None,\n", - " 'host_atoms': None,\n", - " 'host_max_distance': ,\n", - " 'host_min_distance': ,\n", - " 'host_selection': 'backbone',\n", - " 'rmsf_cutoff': },\n", - " 'solvent_equil_output_settings': {'checkpoint_interval': ,\n", - " 'checkpoint_storage_filename': 'checkpoint.chk',\n", - " 'equil_npt_structure': 'equil_npt_structure.pdb',\n", - " 'equil_nvt_structure': 'equil_nvt_structure.pdb',\n", - " 'forcefield_cache': 'db.json',\n", - " 'log_output': 'equil_simulation.log',\n", - " 'minimized_structure': 'minimized.pdb',\n", - " 'output_indices': 'not water',\n", - " 'preminimized_structure': 'system.pdb',\n", - " 'production_trajectory_filename': 'production_equil.xtc',\n", - " 'trajectory_write_interval': },\n", - " 'solvent_equil_simulation_settings': {'equilibration_length': ,\n", - " 'equilibration_length_nvt': ,\n", - " 'minimization_steps': 5000,\n", - " 'production_length': },\n", - " 'solvent_lambda_settings': {'lambda_elec': [0.0,\n", - " 0.26,\n", - " 0.5,\n", - " 0.75,\n", - " 1.0,\n", - " 1.0,\n", - " 1.0,\n", - " 1.0,\n", - " 1.0,\n", - " 1.0,\n", - " 1.0,\n", - " 1.0,\n", - " 1.0,\n", - " 1.0],\n", - " 'lambda_restraints': [0.0,\n", - " 0.0,\n", - " 0.0,\n", - " 0.0,\n", - " 0.0,\n", - " 0.0,\n", - " 0.0,\n", - " 0.0,\n", - " 0.0,\n", - " 0.0,\n", - " 0.0,\n", - " 0.0,\n", - " 0.0,\n", - " 0.0],\n", - " 'lambda_vdw': [0.0,\n", - " 0.0,\n", - " 0.0,\n", - " 0.0,\n", - " 0.0,\n", - " 0.12,\n", - " 0.24,\n", - " 0.36,\n", - " 0.48,\n", - " 0.6,\n", - " 0.7,\n", - " 0.77,\n", - " 0.85,\n", - " 1.0]},\n", - " 'solvent_output_settings': {'checkpoint_interval': ,\n", - " 'checkpoint_storage_filename': 'solvent_checkpoint.nc',\n", - " 'forcefield_cache': 'db.json',\n", - " 'output_filename': 'solvent.nc',\n", - " 'output_indices': 'not water',\n", - " 'output_structure': 'alchemical_system.pdb',\n", - " 'positions_write_frequency': ,\n", - " 'velocities_write_frequency': None},\n", - " 'solvent_simulation_settings': {'early_termination_target_error': ,\n", - " 'equilibration_length': ,\n", - " 'minimization_steps': 5000,\n", - " 'n_replicas': 14,\n", - " 'production_length': ,\n", - " 'real_time_analysis_interval': ,\n", - " 'real_time_analysis_minimum_time': ,\n", - " 'sampler_method': 'repex',\n", - " 'sams_flatness_criteria': 'logZ-flatness',\n", - " 'sams_gamma0': 1.0,\n", - " 'time_per_iteration': },\n", - " 'solvent_solvation_settings': {'box_shape': 'cube',\n", - " 'box_size': None,\n", - " 'box_vectors': None,\n", - " 'number_of_solvent_molecules': None,\n", - " 'solvent_model': 'tip3p',\n", - " 'solvent_padding': },\n", - " 'thermo_settings': {'ph': None,\n", - " 'pressure': ,\n", - " 'redox_potential': None,\n", - " 'temperature': }}\n" - ] - } - ], - "source": [ - "settings" - ] - }, { "cell_type": "markdown", "id": "8c32f1b9-b09e-41ac-b66d-3fbc8ee433ec", @@ -858,7 +480,7 @@ }, { "cell_type": "code", - "execution_count": 16, + "execution_count": 10, "id": "23f6322b-0336-4aa9-b9d0-ebe533dc5753", "metadata": {}, "outputs": [], @@ -887,12 +509,12 @@ "id": "38129396-ba19-46e9-9eb0-36b0e3a7ad3c", "metadata": {}, "source": [ - "Once we have the ChemicalSystems, and the Protocol, we can create the Transformation. " + "Once we have the ChemicalSystems, and the `Protocol`, we can create the Transformation. " ] }, { "cell_type": "code", - "execution_count": 17, + "execution_count": 11, "id": "1231fad8-b37d-4008-a851-5ad546386286", "metadata": {}, "outputs": [], @@ -916,7 +538,7 @@ }, { "cell_type": "code", - "execution_count": 18, + "execution_count": 12, "id": "b69efbcd-b888-4afc-a33e-01860889f408", "metadata": {}, "outputs": [], @@ -964,7 +586,7 @@ }, { "cell_type": "code", - "execution_count": 19, + "execution_count": 13, "id": "44ba94ca", "metadata": {}, "outputs": [], @@ -979,7 +601,7 @@ "source": [ "To summarize, this `ProtocolDAG` contains:\n", "- chemical models of both sides of the alchemical transformation in `systemA` and `systemB`\n", - "- a description of the exact computational algorithm to use to perform the estimate in `protocol`\n", + "- a description of the exact computational algorithm to use to perform the estimate in `Protocol`\n", "- the `mapping` is set to `None` since no atoms are mapped in the ABFE protocol" ] }, @@ -999,7 +621,7 @@ }, { "cell_type": "code", - "execution_count": 20, + "execution_count": 14, "id": "6dbedb47-46b9-4c22-ad74-a580174a359c", "metadata": {}, "outputs": [], @@ -1010,7 +632,7 @@ }, { "cell_type": "code", - "execution_count": null, + "execution_count": 16, "id": "be690ef1-3243-4114-b56f-5babbb660af6", "metadata": { "scrolled": true @@ -1056,14 +678,14 @@ "id": "cea729d2-231f-4759-8a11-d6d09c1428fb", "metadata": {}, "source": [ - "If you executed the simulations using the Python API, you will have generated a `dag_results` object. You can analyze these results by calling the Protocols' `gather()` method. This takes a **list** of completed DAG results and returns a `AbsoluteBindingProtocolResult` which can return a free energy estimate and uncertainty by calling the `get_estimate()` and `get_uncertainty()` methods.\n", + "If you executed the simulations using the Python API, you will have generated a `dag_results` object. You can analyze these results by calling the `Protocol`s' `gather()` method. This takes a **list** of completed DAG results and returns a `AbsoluteBindingProtocolResult` which can return a free energy estimate and uncertainty by calling the `get_estimate()` and `get_uncertainty()` methods.\n", "\n", "The code for this part is commented out since executing the DAG in this notebook would be too expensive. " ] }, { "cell_type": "code", - "execution_count": null, + "execution_count": 17, "id": "d0f6b8fb-dde2-442a-b641-3160a70e2f84", "metadata": {}, "outputs": [], @@ -1084,7 +706,7 @@ }, { "cell_type": "code", - "execution_count": null, + "execution_count": 18, "id": "847b5663-2e6c-4cb2-aa9d-39d132fcff3d", "metadata": {}, "outputs": [], From add85f911c9dd22829e62b453d3e9a23b0d73472 Mon Sep 17 00:00:00 2001 From: hannahbaumann Date: Mon, 28 Apr 2025 15:19:00 +0200 Subject: [PATCH 5/6] Add charging step --- abfe_tutorial/python_tutorial.ipynb | 64 +++++++++++++++++++++++++---- 1 file changed, 55 insertions(+), 9 deletions(-) diff --git a/abfe_tutorial/python_tutorial.ipynb b/abfe_tutorial/python_tutorial.ipynb index 9a96228..de6f89a 100644 --- a/abfe_tutorial/python_tutorial.ipynb +++ b/abfe_tutorial/python_tutorial.ipynb @@ -57,12 +57,58 @@ "ligands = [openfe.SmallMoleculeComponent.from_rdkit(mol) for mol in supp]" ] }, + { + "cell_type": "markdown", + "id": "92e8c3b5-dcea-401e-be9d-7a9ced9f702c", + "metadata": {}, + "source": [ + "## 2. Charging the ligand\n", + "\n", + "It is recommended to use a single set of charges for each ligand to ensure reproducibility between repeats. \n", + "\n", + "Here we will use some utility functions from OpenFE which can assign partial charges to a series of molecules with a variety of methods which can be configured via the `OpenFFPartialChargeSettings` class. In this example \n", + "we will charge the ligands using the `am1bcc` method from `ambertools` which is the default charge scheme used by OpenFE." + ] + }, + { + "cell_type": "code", + "execution_count": 3, + "id": "8281b9f9-7bfc-404d-b20d-0c6136d57473", + "metadata": {}, + "outputs": [ + { + "name": "stderr", + "output_type": "stream", + "text": [ + "/Users/hannahbaumann/miniforge3/envs/openfe_dev/lib/python3.12/site-packages/gufe/components/explicitmoleculecomponent.py:93: UserWarning: Partial charges have been provided, these will preferentially be used instead of generating new partial charges\n", + " warnings.warn(wmsg)\n", + "Generating charges: 100%|█████████████████████████| 1/1 [00:00<00:00, 1.79it/s]\n" + ] + } + ], + "source": [ + "from openfe.protocols.openmm_utils.omm_settings import OpenFFPartialChargeSettings\n", + "from openfe.protocols.openmm_utils.charge_generation import bulk_assign_partial_charges\n", + "\n", + "charge_settings = OpenFFPartialChargeSettings(partial_charge_method=\"am1bcc\", off_toolkit_backend=\"ambertools\")\n", + "\n", + "ligands = bulk_assign_partial_charges(\n", + " molecules=ligands,\n", + " overwrite=False, \n", + " method=charge_settings.partial_charge_method,\n", + " toolkit_backend=charge_settings.off_toolkit_backend,\n", + " generate_n_conformers=charge_settings.number_of_conformers,\n", + " nagl_model=charge_settings.nagl_model,\n", + " processors=1\n", + ")" + ] + }, { "cell_type": "markdown", "id": "d0cb1329", "metadata": {}, "source": [ - "## 2. Creating `ChemicalSystem`s\n", + "## 3. Creating `ChemicalSystem`s\n", "\n", "OpenFE describes complex molecular systems as being composed of `Component`s. For example, we have `SmallMoleculeComponent` for each small molecule, a `SolventComponent` to describe the solvent, and a `ProteinComponent` to describe the protein.\n", "\n", @@ -75,7 +121,7 @@ }, { "cell_type": "code", - "execution_count": 3, + "execution_count": 4, "id": "9d2fbc22", "metadata": {}, "outputs": [], @@ -86,7 +132,7 @@ }, { "cell_type": "code", - "execution_count": 4, + "execution_count": 5, "id": "534184d1-3acc-4031-beea-144b0add1fac", "metadata": {}, "outputs": [], @@ -96,7 +142,7 @@ }, { "cell_type": "code", - "execution_count": 5, + "execution_count": 6, "id": "710285ca", "metadata": {}, "outputs": [], @@ -119,7 +165,7 @@ "id": "33aa384c-54f4-4b42-8b6d-38b07b4e3c47", "metadata": {}, "source": [ - "## 3. Defining the ABFE simulation settings and creating a `Protocol`" + "## 4. Defining the ABFE simulation settings and creating a `Protocol`" ] }, { @@ -134,7 +180,7 @@ }, { "cell_type": "code", - "execution_count": 6, + "execution_count": 7, "id": "c31c712b-4844-477b-8aa4-ded6f0c8ca5f", "metadata": {}, "outputs": [ @@ -160,7 +206,7 @@ }, { "cell_type": "code", - "execution_count": 7, + "execution_count": 8, "id": "fb839094", "metadata": {}, "outputs": [], @@ -170,7 +216,7 @@ }, { "cell_type": "code", - "execution_count": 8, + "execution_count": 9, "id": "8b99f77f-c70c-436d-b4eb-fb462a4b043e", "metadata": { "scrolled": true @@ -493,7 +539,7 @@ "id": "7f1dfcff-bb06-4508-9f16-4e3de18a5f93", "metadata": {}, "source": [ - "## 4. Running the ABFE simulation" + "## 5. Running the ABFE simulation" ] }, { From d9a7393360330d8d7d9f85cf3e827b975ea2318a Mon Sep 17 00:00:00 2001 From: hannahbaumann Date: Mon, 28 Apr 2025 15:51:23 +0200 Subject: [PATCH 6/6] Add results from quick toluene ABFE --- .../abfe_results/toluene_results.json | 1 + abfe_tutorial/python_tutorial.ipynb | 22 +++++++++++++------ 2 files changed, 16 insertions(+), 7 deletions(-) create mode 100644 abfe_tutorial/abfe_results/toluene_results.json diff --git a/abfe_tutorial/abfe_results/toluene_results.json b/abfe_tutorial/abfe_results/toluene_results.json new file mode 100644 index 0000000..39cc6b4 --- /dev/null +++ b/abfe_tutorial/abfe_results/toluene_results.json @@ -0,0 +1 @@ +{"estimate": {"magnitude": -4.671169105743085, "unit": "kilocalorie_per_mole", ":is_custom:": true, "pint_unit_registry": "openff_units"}, "uncertainty": {"magnitude": 0.0, "unit": "kilocalorie_per_mole", ":is_custom:": true, "pint_unit_registry": "openff_units"}, "protocol_result": {"n_protocol_dag_results": 1, "data": {"solvent": {"149092853681887090546055755893463658286": [{"name": "Absolute Binding, toluene solvent leg: repeat 0 generation 0", "_key": "ProtocolUnitResult-d9759520ddf54ac6ab54ea0c0f2a0828", "source_key": "AbsoluteBindingSolventUnit-b268c6f54cbe4211bc58d390fed229a1", "inputs": {"protocol": {"settings": {"__class__": "AbsoluteBindingSettings", "__module__": "openfe.protocols.openmm_afe.equil_afe_settings", ":is_custom:": true, "protocol_repeats": 1, "forcefield_settings": {"__class__": "OpenMMSystemGeneratorFFSettings", "__module__": "gufe.settings.models", ":is_custom:": true, "constraints": "hbonds", "rigid_water": true, "hydrogen_mass": 3.0, "forcefields": ["amber/ff14SB.xml", "amber/tip3p_standard.xml", "amber/tip3p_HFE_multivalent.xml", "amber/phosaa10.xml"], "small_molecule_forcefield": "openff-2.1.1", "nonbonded_cutoff": {"magnitude": 1.0, "unit": "nanometer", ":is_custom:": true, "pint_unit_registry": "openff_units"}, "nonbonded_method": "PME"}, "thermo_settings": {"__class__": "ThermoSettings", "__module__": "gufe.settings.models", ":is_custom:": true, "temperature": {"magnitude": 298.15, "unit": "kelvin", ":is_custom:": true, "pint_unit_registry": "openff_units"}, "pressure": {"magnitude": 0.9869232667160129, "unit": "standard_atmosphere", ":is_custom:": true, "pint_unit_registry": "openff_units"}, "ph": null, "redox_potential": null}, "solvent_solvation_settings": {"__class__": "OpenMMSolvationSettings", "__module__": "openfe.protocols.openmm_utils.omm_settings", ":is_custom:": true, "solvent_model": "tip3p", "solvent_padding": {"magnitude": 1.2, "unit": "nanometer", ":is_custom:": true, "pint_unit_registry": "openff_units"}, "box_shape": "cube", "number_of_solvent_molecules": null, "box_vectors": null, "box_size": null}, "complex_solvation_settings": {"__class__": "OpenMMSolvationSettings", "__module__": "openfe.protocols.openmm_utils.omm_settings", ":is_custom:": true, "solvent_model": "tip3p", "solvent_padding": {"magnitude": 1.2, "unit": 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"standard_state_correction": {"magnitude": -7.118173156538043, "unit": "kilocalorie_per_mole", ":is_custom:": true, "pint_unit_registry": "openff_units"}, "nc": {"__class__": "PosixPath", "__module__": "pathlib", ":is_custom:": true, "path": "abfe_results/toluene/shared_AbsoluteBindingComplexUnit-9c039a6fd31746e89bccbaa02eb1ac9e_attempt_1/complex.nc"}, "last_checkpoint": "complex_checkpoint.nc", "restraint_geometry": {"guest_atoms": [2619, 2618, 2617], "host_atoms": [1644, 1165, 1125], "r_aA0": {"magnitude": 1.1786012591833153, "unit": "nanometer", ":is_custom:": true, "pint_unit_registry": "openff_units"}, "theta_A0": {"magnitude": 1.127334346333532, "unit": "radian", ":is_custom:": true, "pint_unit_registry": "openff_units"}, "theta_B0": {"magnitude": 1.7627658442424643, "unit": "radian", ":is_custom:": true, "pint_unit_registry": "openff_units"}, "phi_A0": {"magnitude": 2.496627372024215, "unit": "radian", ":is_custom:": true, "pint_unit_registry": "openff_units"}, "phi_B0": {"magnitude": 0.03717564380844094, "unit": "radian", ":is_custom:": true, "pint_unit_registry": "openff_units"}, "phi_C0": {"magnitude": 0.5640787975458855, "unit": "radian", ":is_custom:": true, "pint_unit_registry": "openff_units"}}}, "start_time": {"__class__": "datetime", "__module__": "datetime", ":is_custom:": true, "isotime": "2025-04-28T04:45:38.465637"}, "end_time": {"__class__": "datetime", "__module__": "datetime", ":is_custom:": true, "isotime": "2025-04-28T06:38:30.284887"}, "__qualname__": "ProtocolUnitResult", "__module__": "gufe.protocols.protocolunit", ":version:": 1}, "ProtocolUnitFailure-a5d940e9a8c14699b45d8148701f01a6": {"name": "Absolute Binding, toluene complex leg: repeat 0 generation 0", "_key": "ProtocolUnitFailure-a5d940e9a8c14699b45d8148701f01a6", "source_key": "AbsoluteBindingComplexUnit-9c039a6fd31746e89bccbaa02eb1ac9e", "inputs": {"protocol": {":gufe-key:": "AbsoluteBindingProtocol-84c95d82e7aef66fc76d5486dae3bf98"}, "stateA": {":gufe-key:": "ChemicalSystem-c2969571d5cee0336231619df7c08ea9"}, "stateB": {":gufe-key:": "ChemicalSystem-d372bee619695d206ea14fed33a3d444"}, "alchemical_components": {"stateA": [{":gufe-key:": "SmallMoleculeComponent-8225dfb11f2e8157a3fcdcd673d3d40e"}], "stateB": []}, "repeat_id": 138909935434069710783084387494936637479, "generation": 0}, "outputs": {}, "start_time": {"__class__": "datetime", "__module__": "datetime", ":is_custom:": true, "isotime": "2025-04-28T04:25:43.644897"}, "end_time": {"__class__": "datetime", "__module__": "datetime", ":is_custom:": true, "isotime": "2025-04-28T04:45:38.461466"}, "exception": ["ValueError", ["No suitable host atoms could be found"]], "traceback": "Traceback (most recent call last):\n File \"/data/homezvol1/hbaumann/miniforge3/envs/openfe_env/lib/python3.12/site-packages/gufe/protocols/protocolunit.py\", line 322, in execute\n outputs = self._execute(context, **inputs)\n ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^\n File \"/data/homezvol1/hbaumann/miniforge3/envs/openfe_env/lib/python3.12/site-packages/openfe/protocols/openmm_afe/equil_binding_afe_method.py\", line 1313, in _execute\n outputs = self.run(scratch_basepath=ctx.scratch, shared_basepath=ctx.shared)\n ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^\n File \"/data/homezvol1/hbaumann/miniforge3/envs/openfe_env/lib/python3.12/site-packages/openfe/protocols/openmm_afe/base.py\", line 1111, in run\n restraint_parameter_state, standard_state_corr, omm_system, restraint_geometry = self._add_restraints(\n ^^^^^^^^^^^^^^^^^^^^^\n File \"/data/homezvol1/hbaumann/miniforge3/envs/openfe_env/lib/python3.12/site-packages/openfe/protocols/openmm_afe/equil_binding_afe_method.py\", line 1260, in _add_restraints\n rest_geom, restraint = self._get_boresch_restraint(\n ^^^^^^^^^^^^^^^^^^^^^^^^^^^^\n File \"/data/homezvol1/hbaumann/miniforge3/envs/openfe_env/lib/python3.12/site-packages/openfe/protocols/openmm_afe/equil_binding_afe_method.py\", line 1147, in _get_boresch_restraint\n geom = geometry.boresch.find_boresch_restraint(\n ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^\n File \"/data/homezvol1/hbaumann/miniforge3/envs/openfe_env/lib/python3.12/site-packages/openfe/protocols/restraint_utils/geometry/boresch/geometry.py\", line 280, in find_boresch_restraint\n raise ValueError(errmsg)\nValueError: No suitable host atoms could be found\n", "__qualname__": "ProtocolUnitFailure", "__module__": "gufe.protocols.protocolunit", ":version:": 1}}} \ No newline at end of file diff --git a/abfe_tutorial/python_tutorial.ipynb b/abfe_tutorial/python_tutorial.ipynb index de6f89a..16bdbe8 100644 --- a/abfe_tutorial/python_tutorial.ipynb +++ b/abfe_tutorial/python_tutorial.ipynb @@ -41,7 +41,7 @@ "## 1. Loading the ligand\n", "\n", "First we must load the chemical models for which we wish to calculate the binding free energy.\n", - "In this example these are initially stored in a molfile (`.sdf`) containing multiple molecules.\n", + "In this example these are initially stored in a molfile (`.sdf`).\n", "This can be loaded using the `SDMolSupplier` class from rdkit and passed to openfe." ] }, @@ -110,7 +110,7 @@ "source": [ "## 3. Creating `ChemicalSystem`s\n", "\n", - "OpenFE describes complex molecular systems as being composed of `Component`s. For example, we have `SmallMoleculeComponent` for each small molecule, a `SolventComponent` to describe the solvent, and a `ProteinComponent` to describe the protein.\n", + "OpenFE describes complex molecular systems as being composed of `Component`s. For example, we have a `SmallMoleculeComponent` for each small molecule, a `SolventComponent` to describe the solvent, and a `ProteinComponent` to describe the protein.\n", "\n", "The `Component`s are joined in a `ChemicalSystem` to define the entire system.\n", "\n", @@ -793,7 +793,7 @@ }, { "cell_type": "code", - "execution_count": 19, + "execution_count": 12, "id": "f62f69a1-09c0-4a4a-9b37-9663b51a75ac", "metadata": {}, "outputs": [], @@ -802,7 +802,7 @@ "import json\n", "import gufe\n", "\n", - "outfile = \"abfe_json/toluene_results.json\"\n", + "outfile = \"abfe_results/toluene_results.json\"\n", "with open(outfile) as stream:\n", " results = json.load(stream)\n", " estimate = results['estimate']\n", @@ -811,20 +811,20 @@ }, { "cell_type": "code", - "execution_count": 20, + "execution_count": 13, "id": "3b459b28-a4dc-4fa9-a961-b106c45d79ce", "metadata": {}, "outputs": [ { "data": { "text/plain": [ - "{'magnitude': -0.7536190151704971,\n", + "{'magnitude': -4.671169105743085,\n", " 'unit': 'kilocalorie_per_mole',\n", " ':is_custom:': True,\n", " 'pint_unit_registry': 'openff_units'}" ] }, - "execution_count": 20, + "execution_count": 13, "metadata": {}, "output_type": "execute_result" } @@ -832,6 +832,14 @@ "source": [ "estimate" ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "4ca58949-6e5c-46df-a281-812636ac797f", + "metadata": {}, + "outputs": [], + "source": [] } ], "metadata": {