diff --git a/Drude.ipynb b/Drude.ipynb index bdde26b..7529720 100644 --- a/Drude.ipynb +++ b/Drude.ipynb @@ -4,9 +4,7 @@ "metadata": { "accelerator": "GPU", "colab": { - "name": "Drude.ipynb", "provenance": [], - "collapsed_sections": [], "include_colab_link": true }, "kernelspec": { @@ -166,13 +164,12 @@ "!wget -qnc https://repo.anaconda.com/miniconda/Miniconda3-latest-Linux-x86_64.sh 2>&1 1>/dev/null\n", "!bash Miniconda3-latest-Linux-x86_64.sh -bfp /usr/local 2>&1 1>/dev/null\n", "!rm Miniconda3-latest-Linux-x86_64.sh\n", - "!conda install -y -q -c conda-forge openmm=7.6 python=3.7 pdbfixer 2>&1 1>/dev/null\n", - "!conda install -c ambermd pytraj --yes 2>&1 1>/dev/null\n", - "\n", + "!conda install -y -q -c conda-forge openmm=7.6 python=3.8 pdbfixer 2>&1 1>/dev/null\n", + "!conda install -c conda-forge ambertools --yes 2>&1 1>/dev/null\n", "\n", "#load python libraries\n", "import sys\n", - "sys.path.append('/usr/local/lib/python3.7/site-packages/')\n", + "sys.path.append('/usr/local/lib/python3.8/site-packages/')\n", "from biopandas.pdb import PandasPdb\n", "import openmm as mm\n", "from openmm import *\n", @@ -195,10 +192,7 @@ "from statistics import mean, stdev\n", "from pytraj import matrix\n", "from matplotlib import colors\n", - "from IPython.display import set_matplotlib_formats\n", - "# %matplotlib inline\n", - "# set_matplotlib_formats('png')\n", - "# plt.figure(figsize=(5,7))" + "from IPython.display import set_matplotlib_formats" ], "execution_count": null, "outputs": []