{ "cells": [ { "cell_type": "code", "execution_count": null, "metadata": {}, "outputs": [], "source": [ "// Load the FFX libraries.\n", "%use @file[ffx.json]\n", "\n", "// Download a PDB file.\n", "val pdb = downloadPDB(\"2jof\")" ] }, { "cell_type": "code", "execution_count": null, "metadata": {}, "outputs": [], "source": [ "// Run the Force Field X Energy script.\n", "ffxScript(arrayOf(\"Energy\", pdb))" ] } ], "metadata": { "kernelspec": { "display_name": "Kotlin", "language": "kotlin", "name": "kotlin" }, "language_info": { "codemirror_mode": "text/x-kotlin", "file_extension": ".kt", "mimetype": "text/x-kotlin", "name": "kotlin", "pygments_lexer": "kotlin", "version": "1.4.0-dev-7568" }, "ktnbPluginMetadata": { "projectDependencies": [ "ffx-algorithms", "ffx-crystal", "ffx-experiment", "ffx-numerics", "ffx-pj", "ffx-potential", "ffx-ui", "ffx-utilities", "forcefieldx", "jopenmm" ] } }, "nbformat": 4, "nbformat_minor": 4 }