diff --git a/openmm_md/plain_md.ipynb b/openmm_md/plain_md.ipynb index 9555c5f..6e4b1eb 100644 --- a/openmm_md/plain_md.ipynb +++ b/openmm_md/plain_md.ipynb @@ -13,8 +13,7 @@ "id": "7266db2c-37e5-419a-9015-929ea1635d98", "metadata": {}, "source": [ - "In this notebook we run an MD simulation of benzene bound to T4-lysozyme L99A.", - "![image](assets/t4lyso.png)" + "In this notebook we run an MD simulation of benzene bound to T4-lysozyme L99A.![image](assets/t4lyso.png)" ] }, { @@ -147,7 +146,9 @@ "settings = PlainMDProtocol.default_settings()\n", "settings.simulation_settings.equilibration_length_nvt = 0.01 * unit.nanosecond # setting the nvt equilibration length to 10 ps\n", "settings.simulation_settings.equilibration_length = 0.01 * unit.nanosecond # setting the npt equilibration length to 10 ps\n", - "settings.simulation_settings.production_length = 0.01 * unit.nanosecond # setting the npt production length to 10 ps\n", + "# Setting the production length and checkpoint interval to 20 ps to match the trajectory write interval, so one frame will be written\n", + "settings.simulation_settings.production_length = 0.02 * unit.nanosecond # setting the npt production length to 20 ps\n", + "settings.output_settings.checkpoint_interval = 0.02 * unit.nanosecond # setting the checkpoint interval to 20 ps\n", "settings.engine_settings.compute_platform = 'CPU' # running the simulation on the cpu" ] }, @@ -161,7 +162,7 @@ "name": "stdout", "output_type": "stream", "text": [ - "{'engine_settings': {'compute_platform': 'CPU'},\n", + "{'engine_settings': {'compute_platform': 'CPU', 'gpu_device_index': None},\n", " 'forcefield_settings': {'constraints': 'hbonds',\n", " 'forcefields': ['amber/ff14SB.xml',\n", " 'amber/tip3p_standard.xml',\n", @@ -171,15 +172,15 @@ " 'nonbonded_cutoff': ,\n", " 'nonbonded_method': 'PME',\n", " 'rigid_water': True,\n", - " 'small_molecule_forcefield': 'openff-2.0.0'},\n", - " 'integrator_settings': {'barostat_frequency': ,\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", - " 'output_settings': {'checkpoint_interval': ,\n", + " 'timestep': },\n", + " 'output_settings': {'checkpoint_interval': ,\n", " 'checkpoint_storage_filename': 'checkpoint.chk',\n", " 'equil_npt_structure': 'equil_npt.pdb',\n", " 'equil_nvt_structure': 'equil_nvt.pdb',\n", @@ -189,7 +190,7 @@ " 'output_indices': 'not water',\n", " 'preminimized_structure': 'system.pdb',\n", " 'production_trajectory_filename': 'simulation.xtc',\n", - " 'trajectory_write_interval': },\n", + " 'trajectory_write_interval': },\n", " 'partial_charge_settings': {'nagl_model': None,\n", " 'number_of_conformers': None,\n", " 'off_toolkit_backend': 'ambertools',\n", @@ -198,8 +199,12 @@ " 'simulation_settings': {'equilibration_length': ,\n", " 'equilibration_length_nvt': ,\n", " 'minimization_steps': 5000,\n", - " 'production_length': },\n", - " 'solvation_settings': {'solvent_model': 'tip3p',\n", + " 'production_length': },\n", + " '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", @@ -286,7 +291,7 @@ }, { "cell_type": "code", - "execution_count": 7, + "execution_count": 6, "id": "7689c7ba-39a2-49ea-b82b-e3b198354c5b", "metadata": {}, "outputs": [], @@ -325,7 +330,7 @@ }, { "cell_type": "code", - "execution_count": null, + "execution_count": 7, "id": "544d037d-3a53-4390-91b8-3104c00694f0", "metadata": { "editable": true, @@ -334,7 +339,17 @@ }, "tags": [] }, - "outputs": [], + "outputs": [ + { + "name": "stderr", + "output_type": "stream", + "text": [ + "/Users/hannahbaumann/miniforge3/envs/openfe_dev/lib/python3.12/site-packages/openfe/protocols/openmm_utils/omm_compute.py:76: UserWarning: Non-CUDA platform selected: CPU, this may significantly impact simulation performance\n", + " warnings.warn(wmsg)\n", + "WARNING:root:Non-CUDA platform selected: CPU, this may significantly impact simulation performance\n" + ] + } + ], "source": [ "import gufe\n", "import pathlib\n", @@ -407,7 +422,7 @@ "name": "python", "nbconvert_exporter": "python", "pygments_lexer": "ipython3", - "version": "3.10.13" + "version": "3.12.8" }, "widgets": { "application/vnd.jupyter.widget-state+json": {