{ "cells": [ { "cell_type": "markdown", "id": "7fb27b941602401d91542211134fc71a", "metadata": {}, "source": [ "## ReaxFF density equilibration\n", "\n", "Estimate the density predicted by ReaxFF for liquid water by starting from a low-density box, running a short NVT equilibration, using a deformation-based MD scan toward a target density, and then continuing with an NPT simulation. The example shows how to inspect the density trace and extract a representative equilibrated structure.\n" ] }, { "cell_type": "markdown", "id": "8dd0d8092fe74a7c96281538738b07e2", "metadata": {}, "source": [ "ReaxFF parallelizes with both MPI and OpenMP. To keep this example simple and reproducible, the run is configured in serial by setting ``nproc=1`` and ``OMP_NUM_THREADS=1``.\n" ] }, { "cell_type": "code", "execution_count": 1, "id": "72eea5119410473aa328ad9291626812", "metadata": { "tags": [] }, "outputs": [], "source": [ "from scm.plams import Settings\n", "\n", "reaxff_s = Settings()\n", "reaxff_s.input.ReaxFF.ForceField = \"Water2017.ff\"\n", "reaxff_s.runscript.nproc = 1\n", "reaxff_s.runscript.preamble_lines = [\"export OMP_NUM_THREADS=1\"]" ] }, { "cell_type": "markdown", "id": "8edb47106e1a46a883d545849b8ab81b", "metadata": {}, "source": [ "Start from a deliberately loose liquid box so the short NVT run can relax the molecular arrangement before the density scan and barostat are switched on.\n" ] }, { "cell_type": "code", "execution_count": 2, "id": "10185d26023b46108eb7d9f57d49d2b3", "metadata": { "tags": [] }, "outputs": [ { "data": { "image/png": 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\n", "text/plain": [ "" ] }, "execution_count": 2, "metadata": {}, "output_type": "execute_result" } ], "source": [ "from scm.plams import packmol, preoptimize, view, from_smiles\n", "\n", "low_density_box = packmol(from_smiles(\"O\"), n_molecules=32, region_names=\"water\", density=0.4)\n", "low_density_box = preoptimize(low_density_box, maxiterations=50)\n", "view(low_density_box, height=200, width=200, direction=\"tilt_z\")" ] }, { "cell_type": "markdown", "id": "8763a12b2bbd4a93a75aff182afb95dc", "metadata": {}, "source": [ "Run a short NVT equilibration at the low starting density.\n" ] }, { "cell_type": "code", "execution_count": 3, "id": "7623eae2785240b9bd12b16a66d81610", "metadata": { "tags": [] }, "outputs": [ { "name": "stdout", "output_type": "stream", "text": [ "[23.03|16:47:51] JOB nvt_low_density_job STARTED\n", "[23.03|16:47:51] JOB nvt_low_density_job RUNNING\n", "[23.03|16:47:58] JOB nvt_low_density_job FINISHED\n", "[23.03|16:47:58] JOB nvt_low_density_job SUCCESSFUL\n" ] } ], "source": [ "from scm.plams import AMSNVTJob\n", "\n", "nvt_low_density_job = AMSNVTJob(\n", " molecule=low_density_box,\n", " name=\"nvt_low_density_job\",\n", " settings=reaxff_s,\n", " nsteps=3000,\n", " temperature=300,\n", " thermostat=\"Berendsen\",\n", " tau=100,\n", " samplingfreq=500,\n", " timestep=0.5,\n", ")\n", "nvt_low_density_job.run();" ] }, { "cell_type": "markdown", "id": "7cdc8c89c7104fffa095e18ddfef8986", "metadata": {}, "source": [ "Use a regular ``AMSMDJob`` with a deformation toward a target density of ``1.0 g/cm^3``. This replaces the dedicated scan job while keeping the intermediate density-ramp stage explicit in the workflow.\n" ] }, { "cell_type": "code", "execution_count": 4, "id": "b118ea5561624da68c537baed56e602f", "metadata": { "tags": [] }, "outputs": [ { "name": "stdout", "output_type": "stream", "text": [ "[23.03|16:47:58] JOB scan_density_job STARTED\n", "[23.03|16:47:58] JOB scan_density_job RUNNING\n", "[23.03|16:48:18] JOB scan_density_job FINISHED\n", "[23.03|16:48:18] JOB scan_density_job SUCCESSFUL\n" ] } ], "source": [ "from scm.plams import Settings, AMSMDJob\n", "\n", "scan_density_settings = Settings()\n", "scan_density_settings.input.ams.MolecularDynamics.Deformation.StartStep = 1\n", "scan_density_settings.input.ams.MolecularDynamics.Deformation.StopStep = 6000\n", "scan_density_settings.input.ams.MolecularDynamics.Deformation.TargetDensity = 1.0\n", "\n", "scan_density_job = AMSMDJob.restart_from(\n", " nvt_low_density_job,\n", " name=\"scan_density_job\",\n", " settings=reaxff_s,\n", " nsteps=6000,\n", " samplingfreq=100,\n", " temperature=300,\n", " thermostat=\"Berendsen\",\n", " tau=100,\n", " timestep=0.5,\n", ")\n", "scan_density_job.settings += scan_density_settings\n", "scan_density_job.run();" ] }, { "cell_type": "code", "execution_count": 6, "id": "938c804e27f84196a10c8828c723f798", "metadata": { "tags": [] }, "outputs": [ { "data": { "image/png": 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", "text/plain": [ "
" ] }, "metadata": { "needs_background": "light" }, "output_type": "display_data" } ], "source": [ "import matplotlib.pyplot as plt\n", "import numpy as np\n", "from scm.base import Units\n", "\n", "\n", "def plot_density(job, title=None, window: int = None):\n", " time = job.results.get_history_property(\"Time\", \"MDHistory\")\n", " density = np.array(job.results.get_history_property(\"Density\", \"MDHistory\"))\n", " density *= Units.conversion_factor(\"au\", \"kg\") / Units.conversion_factor(\"bohr\", \"m\") ** 3\n", " fig, ax = plt.subplots(figsize=(5, 3))\n", " ax.plot(time, density)\n", " ax.set_xlabel(\"Time (fs)\")\n", " ax.set_ylabel(\"Density (kg/m^3)\")\n", " ax.set_title(title or job.name + \" Density\")\n", " return ax\n", "\n", "\n", "ax = plot_density(scan_density_job)\n", "ax;" ] }, { "cell_type": "markdown", "id": "504fb2a444614c0babb325280ed9130a", "metadata": {}, "source": [ "Continue with an NPT simulation from the final frame of the density-scan job.\n" ] }, { "cell_type": "code", "execution_count": 7, "id": "59bbdb311c014d738909a11f9e486628", "metadata": { "tags": [] }, "outputs": [ { "name": "stdout", "output_type": "stream", "text": [ "[23.03|16:56:16] JOB npt_equilibration STARTED\n", "[23.03|16:56:16] JOB npt_equilibration RUNNING\n", "[23.03|16:57:40] JOB npt_equilibration FINISHED\n", "[23.03|16:57:40] JOB npt_equilibration SUCCESSFUL\n" ] } ], "source": [ "from scm.plams import AMSNPTJob\n", "\n", "npt_equilibration = AMSNPTJob.restart_from(\n", " scan_density_job,\n", " name=\"npt_equilibration\",\n", " nsteps=20000,\n", " temperature=300,\n", " thermostat=\"Berendsen\",\n", " tau=100,\n", " barostat=\"Berendsen\",\n", " equal=\"XYZ\",\n", " pressure=1e5,\n", " barostat_tau=1000,\n", ")\n", "\n", "npt_equilibration.run();" ] }, { "cell_type": "code", "execution_count": 8, "id": "b43b363d81ae4b689946ece5c682cd59", "metadata": { "tags": [] }, "outputs": [ { "data": { "image/png": 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", "text/plain": [ "
" ] }, "metadata": { "needs_background": "light" }, "output_type": "display_data" } ], "source": [ "ax = plot_density(npt_equilibration)\n", "ax;" ] }, { "cell_type": "markdown", "id": "8a65eabff63a45729fe45fb5ade58bdc", "metadata": {}, "source": [ "Extract a representative frame from the equilibrated part of the NPT trajectory. For production work, the simulation should generally be much longer before trusting the density.\n" ] }, { "cell_type": "code", "execution_count": 9, "id": "c3933fab20d04ec698c2621248eb3be0", "metadata": { "tags": [] }, "outputs": [ { "name": "stdout", "output_type": "stream", "text": [ "Density: 980.92 kg/m^3\n" ] }, { "data": { "image/png": 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"text/plain": [ "" ] }, "execution_count": 9, "metadata": {}, "output_type": "execute_result" } ], "source": [ "from scm.plams import view\n", "\n", "equilibrated_box = npt_equilibration.results.get_equilibrated_molecule()\n", "print(\"Density: {:.2f} kg/m^3\".format(equilibrated_box.get_density()))\n", "equilibrated_box.write(\"water_equilibrated_box.xyz\")\n", "view(equilibrated_box, height=200, width=200, direction=\"tilt_z\")" ] }, { "cell_type": "markdown", "id": "e35dc3a9-f978-453c-a759-1e7249101349", "metadata": {}, "source": [ "Note: `get_equilibrated_molecule()` is only available for the AMSNPTJob class and by default gets a structure from the last third of the simulation with a density that is close to the average during that segment.\n", "\n", "This is dfferent from `get_main_molecule()` which returns the final frame." ] }, { "cell_type": "code", "execution_count": null, "id": "3ebeef82-ae8a-44ca-af46-5504b06dde48", "metadata": {}, "outputs": [], "source": [] } ], 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