3pqr.ipynb

{
 "cells": [
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "- https://github.com/arose/nglview"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "# How to run\n",
    "\n",
    "Click **Cell** and then **Run All**"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 2,
   "metadata": {
    "collapsed": false
   },
   "outputs": [],
   "source": [
    "import pytraj as pt\n",
    "import nglview as nv\n",
    "\n",
    "traj = pt.load(nv.datafiles.TRR, top=nv.datafiles.PDB)\n",
    "view = nv.show_pytraj(traj)\n",
    "view"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 3,
   "metadata": {
    "collapsed": false
   },
   "outputs": [],
   "source": [
    "view.add_rope()"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 6,
   "metadata": {
    "collapsed": true
   },
   "outputs": [],
   "source": [
    "# and click play"
   ]
  }
 ],
 "metadata": {
  "kernelspec": {
   "display_name": "Python 3",
   "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": "3.5.1"
  },
  "widgets": {
   "state": {
    "3f6337b35cb2443f95b922135c831d71": {
     "views": [
      {
       "cell_index": 2
      }
     ]
    }
   },
   "version": "1.2.0"
  }
 },
 "nbformat": 4,
 "nbformat_minor": 0
}