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@jhjensen2
Created October 30, 2018 20:42
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noninteracting_particle_MD.ipynb
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{
"nbformat": 4,
"nbformat_minor": 0,
"metadata": {
"colab": {
"name": "noninteracting_particle_MD.ipynb",
"version": "0.3.2",
"provenance": [],
"include_colab_link": true
}
},
"cells": [
{
"cell_type": "markdown",
"metadata": {
"id": "view-in-github",
"colab_type": "text"
},
"source": [
"<a href=\"https://colab.research.google.com/gist/jhjensen2/71bdb95ca0b12e22fa176c86b46e28b5/noninteracting_particle_md.ipynb\" target=\"_parent\"><img src=\"https://colab.research.google.com/assets/colab-badge.svg\" alt=\"Open In Colab\"/></a>"
]
},
{
"metadata": {
"id": "JMMqD95zQmRq",
"colab_type": "code",
"colab": {}
},
"cell_type": "code",
"source": [
"def get_initial_coordinates():\n",
" x_coord = [np.random.random()*box_width for i in range(n_particles)]\n",
" y_coord = [np.random.random()*box_width for i in range(n_particles)]\n",
" \n",
" return x_coord, y_coord"
],
"execution_count": 0,
"outputs": []
},
{
"metadata": {
"id": "_ejOpbfWSEwt",
"colab_type": "code",
"colab": {}
},
"cell_type": "code",
"source": [
"def get_initial_velocities():\n",
" x_vel = [2*(np.random.random()-0.5)*box_width for i in range(n_particles)]\n",
" y_vel = [2*(np.random.random()-0.5)*box_width for i in range(n_particles)]\n",
" \n",
" return x_vel, y_vel"
],
"execution_count": 0,
"outputs": []
},
{
"metadata": {
"id": "8VIHckwKSvAc",
"colab_type": "code",
"colab": {}
},
"cell_type": "code",
"source": [
"def take_step(x_coord, y_coord, x_vel, y_vel):\n",
" for i in range(n_particles):\n",
" x_coord[i] += x_vel[i]*dt\n",
" y_coord[i] += y_vel[i]*dt\n",
" \n",
" if abs(x_coord[i]) > box_width:\n",
" x_vel[i] = -x_vel[i]\n",
" x_coord[i] += x_vel[i]*dt\n",
" \n",
" if abs(y_coord[i]) > box_width:\n",
" y_vel[i] = -y_vel[i]\n",
" y_coord[i] += y_vel[i]*dt\n",
" \n",
" return x_coord, y_coord, x_vel, y_vel"
],
"execution_count": 0,
"outputs": []
},
{
"metadata": {
"id": "fNwIkKkNTaDX",
"colab_type": "code",
"colab": {}
},
"cell_type": "code",
"source": [
"def add_frame(xs,ys,i):\n",
" global trajectory\n",
" if i == 0:\n",
" trajectory = ''\n",
" trajectory += str(n_particles) + '\\ntitle\\n'\n",
" for x, y in zip(xs,ys):\n",
" trajectory += ' '.join(['Ar',str(x),str(y),'0.0\\n'])\n",
" "
],
"execution_count": 0,
"outputs": []
},
{
"metadata": {
"id": "madSLHmXGOO5",
"colab_type": "code",
"colab": {}
},
"cell_type": "code",
"source": [
"import numpy as np\n",
"\n",
"n_particles = 100\n",
"box_width = 10\n",
"n_steps = 5000\n",
"dt = 0.001\n",
"global trajectory\n",
"\n",
"x_coord, y_coord = get_initial_coordinates()\n",
"\n",
"x_vel, y_vel = get_initial_velocities()\n",
"\n",
"for i in range(n_steps):\n",
" x_coord, y_coord, x_vel, y_vel = take_step(x_coord, y_coord, x_vel, y_vel)\n",
" \n",
" if i%10 == 0:\n",
" add_frame(x_coord, y_coord,i)"
],
"execution_count": 0,
"outputs": []
},
{
"metadata": {
"id": "lA45pZozRkie",
"colab_type": "code",
"colab": {
"base_uri": "https://localhost:8080/",
"height": 860
},
"collapsed": true,
"outputId": "eae74bf5-6fed-46cf-b597-def66631fa10"
},
"cell_type": "code",
"source": [
"!pip install py3Dmol\n",
"\n"
],
"execution_count": 6,
"outputs": [
{
"output_type": "stream",
"text": [
"Requirement already satisfied: py3Dmol in /usr/local/lib/python2.7/dist-packages (0.8.0)\n",
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"Requirement already satisfied: ipython>=1.0 in /usr/local/lib/python2.7/dist-packages (from idisplay->py3Dmol) (5.5.0)\n",
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"Requirement already satisfied: six in /usr/local/lib/python2.7/dist-packages (from bleach->nbconvert->jupyter->py3Dmol) (1.11.0)\n",
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"Requirement already satisfied: wcwidth in /usr/local/lib/python2.7/dist-packages (from prompt-toolkit<2.0.0,>=1.0.0->jupyter-console->jupyter->py3Dmol) (0.1.7)\n",
"Requirement already satisfied: singledispatch in /usr/local/lib/python2.7/dist-packages (from tornado>=4.0->ipykernel->jupyter->py3Dmol) (3.4.0.3)\n",
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"Requirement already satisfied: ptyprocess; os_name != \"nt\" in /usr/local/lib/python2.7/dist-packages (from terminado>=0.3.3; sys_platform != \"win32\"->notebook->jupyter->py3Dmol) (0.6.0)\n",
"Requirement already satisfied: scandir; python_version < \"3.5\" in /usr/local/lib/python2.7/dist-packages (from pathlib2; python_version == \"2.7\" or python_version == \"3.3\"->ipython>=1.0->idisplay->py3Dmol) (1.9.0)\n",
"Requirement already satisfied: functools32; python_version == \"2.7\" in /usr/local/lib/python2.7/dist-packages (from jsonschema!=2.5.0,>=2.4->nbformat>=4.4->nbconvert->jupyter->py3Dmol) (3.2.3.post2)\n"
],
"name": "stdout"
}
]
},
{
"metadata": {
"id": "ELWnESw2TObR",
"colab_type": "code",
"colab": {
"base_uri": "https://localhost:8080/",
"height": 514
},
"outputId": "1dcbb324-841d-41b9-d06a-5805bfdb3484"
},
"cell_type": "code",
"source": [
"import py3Dmol\n",
"view = py3Dmol.view()\n",
"view.addModelsAsFrames(trajectory,'xyz')\n",
"view.animate({'loop': 'forward', 'reps': 1})\n",
"view.setStyle({'sphere':{'radius': 0.5}})\n",
"view.zoomTo()"
],
"execution_count": 7,
"outputs": [
{
"output_type": "display_data",
"data": {
"application/3dmoljs_load.v0": "<div id=\"3dmolviewer_153952252099\" style=\"position: relative; width: 640px; height: 480px\">\n <p id=\"3dmolwarning_153952252099\" style=\"background-color:#ffcccc;color:black\">You appear to be running in JupyterLab (or JavaScript failed to load for some other reason). You need to install the 3dmol extension: <br>\n <tt>jupyter labextension install jupyterlab_3dmol</tt></p>\n </div>\n<script>\n\nvar loadScriptAsync = function(uri){\n return new Promise((resolve, reject) => {\n var tag = document.createElement('script');\n tag.src = uri;\n tag.async = true;\n tag.onload = () => {\n resolve();\n };\n var firstScriptTag = document.getElementsByTagName('script')[0];\n firstScriptTag.parentNode.insertBefore(tag, firstScriptTag);\n});\n};\n\nif(typeof $3Dmolpromise === 'undefined') {\n$3Dmolpromise = null;\n $3Dmolpromise = loadScriptAsync('https://3dmol.csb.pitt.edu/build/3Dmol.js');\n}\n\nvar viewer_153952252099 = null;\nvar warn = document.getElementById(\"3dmolwarning_153952252099\");\nif(warn) {\n warn.parentNode.removeChild(warn);\n}\n$3Dmolpromise.then(function() {\nviewer_153952252099 = $3Dmol.createViewer($(\"#3dmolviewer_153952252099\"),{backgroundColor:\"white\"});\n\tviewer_153952252099.addModelsAsFrames(\"100\\ntitle\\nAr 1.17993144329 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6.13886764403 4.96025185742 0.0\\nAr 3.94019523141 9.83317879181 0.0\\nAr 9.33384770056 1.69683095477 0.0\\nAr 4.51047360721 4.58095804166 0.0\\nAr 2.46213956232 2.0514405313 0.0\\nAr 4.40689925918 1.99778145836 0.0\\nAr 5.63000430003 7.6499328957 0.0\\nAr 0.959200727062 7.15392253736 0.0\\nAr 5.95867517269 3.15907996801 0.0\\nAr 6.78578310277 4.10350309827 0.0\\nAr 3.88587772659 8.9985196246 0.0\\nAr 4.56869596646 3.12457650947 0.0\\nAr 6.88114775827 4.23560320318 0.0\\nAr 7.6341999044 7.27202509476 0.0\\nAr 8.87227191121 6.44123864398 0.0\\nAr 6.22295566333 1.15005691433 0.0\\nAr 3.99561713975 2.80386863369 0.0\\nAr 7.62035900542 4.08832170826 0.0\\nAr 1.0160301407 6.97991017325 0.0\\nAr 4.65187707218 1.63506560909 0.0\\nAr 7.63696635241 6.6919628999 0.0\\nAr 8.35391527133 1.81934291118 0.0\\nAr 3.74228093686 9.99086874856 0.0\\nAr 9.94770141935 8.23512337871 0.0\\nAr 8.02498913507 2.8207535765 0.0\\nAr 7.1156058444 5.7243184196 0.0\\nAr 3.73432635315 5.89321557727 0.0\\nAr 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7.59451131248 6.45330902906 0.0\\nAr 8.95284941497 2.42588990607 0.0\\nAr 1.43602094874 1.40156027811 0.0\\nAr 8.71573577713 9.80895126363 0.0\\nAr 3.84499837168 9.96561330886 0.0\\nAr 3.9297514508 5.81596014185 0.0\\nAr 2.02452961603 4.65770576394 0.0\\nAr 1.43573899202 0.571401817194 0.0\\nAr 0.513811925825 5.76219138307 0.0\\nAr 1.5083536867 3.35848932089 0.0\\nAr 2.6053224683 8.24849246305 0.0\\nAr 3.10888542118 4.24051192719 0.0\\nAr 6.51938140996 -0.116974020517 0.0\\nAr 5.29759575244 4.74309966539 0.0\\nAr 0.566541128998 7.86406336352 0.0\\nAr 1.31102470045 9.17724605749 0.0\\nAr 9.39537327163 8.08634797318 0.0\\nAr 9.06404734522 4.84122801626 0.0\\nAr 8.54895989762 1.08423060172 0.0\\nAr 2.38876690573 0.865540755664 0.0\\nAr 2.35384734632 5.57810760304 0.0\\nAr 8.33583477882 4.29318837561 0.0\\nAr 4.44956760008 3.75142658329 0.0\\nAr 5.32370163422 1.59984668915 0.0\\nAr 8.95691109799 7.30212178751 0.0\\nAr 6.55259532362 5.65318297579 0.0\\nAr 7.68176576868 6.84483874931 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9.14610046252 0.0\\nAr 9.21059218935 6.83766800422 0.0\\nAr 4.42506755964 5.72345768355 0.0\\nAr 4.05060018133 0.33883649137 0.0\\nAr 9.03217583958 4.43925325726 0.0\\nAr 8.68813863501 4.24077842659 0.0\\nAr 7.52774367098 6.62691989871 0.0\\nAr 8.68571574209 2.61543924593 0.0\\nAr 1.71788502049 1.40406877759 0.0\\nAr 8.55417712196 9.67850282692 0.0\\nAr 4.08697483317 9.94437324538 0.0\\nAr 3.63512574361 5.52869486453 0.0\\nAr 2.09220394484 4.79027619765 0.0\\nAr 1.20300806171 0.504408977015 0.0\\nAr 0.221784823816 5.794860789 0.0\\nAr 1.49779877539 3.27642391001 0.0\\nAr 2.68344816478 7.94938399991 0.0\\nAr 3.320326937 4.52028435684 0.0\\nAr 6.67943774108 -0.372422752652 0.0\\nAr 5.32170407402 4.93301268594 0.0\\nAr 0.58529043476 7.74347569667 0.0\\nAr 1.60168730774 9.05110612983 0.0\\nAr 9.66260197078 8.09180245552 0.0\\nAr 9.0200608827 5.07044940518 0.0\\nAr 8.34707703531 1.16329158772 0.0\\nAr 2.19994041975 1.07418621467 0.0\\nAr 2.40481529775 5.76987059547 0.0\\nAr 8.30604543434 4.0108013726 0.0\\nAr 4.16955980908 4.00066784275 0.0\\nAr 5.596523538 1.40484215596 0.0\\nAr 9.05790680713 7.0206220689 0.0\\nAr 6.49031802898 5.53830688279 0.0\\nAr 7.92493527018 6.94496934094 0.0\\nAr 9.05993824067 7.11818047853 0.0\\nAr 0.948280516198 4.53506917509 0.0\\nAr 0.822697661922 7.71062864344 0.0\\nAr 2.28504731117 7.80964437336 0.0\\n100\\ntitle\\nAr 0.869298012193 8.19131963463 0.0\\nAr 8.41396895498 0.880754246479 0.0\\nAr 3.78764392522 4.87836758565 0.0\\nAr 4.60409476753 5.35830939498 0.0\\nAr 7.63847848011 4.72500357719 0.0\\nAr 6.78561073253 9.84519852136 0.0\\nAr 9.52122838037 1.32585385612 0.0\\nAr 0.680356330164 7.86302309155 0.0\\nAr 7.97153544785 1.98464374288 0.0\\nAr 1.84662176118 9.40136582623 0.0\\nAr 4.42488293845 9.55665120811 0.0\\nAr 8.5097182819 1.63150586333 0.0\\nAr 0.253114511879 2.3315232559 0.0\\nAr 2.02606629128 9.90499158686 0.0\\nAr 3.35800269142 0.736892042739 0.0\\nAr 5.75033399372 4.61955171033 0.0\\nAr 4.09565902775 9.50480090829 0.0\\nAr 9.39368322477 1.30069505969 0.0\\nAr 4.79577697865 4.84096465089 0.0\\nAr 2.35147017779 1.77039308443 0.0\\nAr 4.79101593544 1.91865645916 0.0\\nAr 6.01774824695 7.91050748361 0.0\\nAr 0.910430919133 6.96124887267 0.0\\nAr 5.69391934139 3.44952315202 0.0\\nAr 7.13476938006 4.20106694422 0.0\\nAr 4.23247947007 9.07995261953 0.0\\nAr 4.88703952548 2.76590954684 0.0\\nAr 6.97410344089 4.57312008817 0.0\\nAr 7.81871827086 7.14567745017 0.0\\nAr 8.52338704931 6.05010599809 0.0\\nAr 6.1858022367 1.15163585528 0.0\\nAr 3.97348331084 2.4966896683 0.0\\nAr 7.31037716717 4.39374177051 0.0\\nAr 1.24754672947 7.11069539888 0.0\\nAr 4.53574527925 1.89043338772 0.0\\nAr 7.29221771222 6.35950530735 0.0\\nAr 8.45866302189 1.92638442577 0.0\\nAr 4.01696474486 9.97375712167 0.0\\nAr 9.86224559508 8.21785368164 0.0\\nAr 8.14606631612 2.46411032521 0.0\\nAr 7.21372323124 5.60524413704 0.0\\nAr 3.36444266144 5.54871182401 0.0\\nAr 9.99924676219 5.11319025761 0.0\\nAr 9.68644469879 5.70513009072 0.0\\nAr 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