Deep Learning Analysis of Molecular Dynamics Trajectories for Weighted Ensemble simulations
- Make sure anaconda3 is installed on the local machine. Go to the download page of anaconda3 and install the latest version of anaconda3.
- Create a new conda environment with python = 3.7 and install the package with the following commands in the terminal:
conda create -n deepwest python=3.7
conda activate deepwest
conda install -c conda-forge matplotlib scipy jupyterlab pandas tensorflow=2.2.0 mdtraj scikit-learn seaborn pytorch openmm=7.5.0 biopandas ambertools