Install

In order to use PLUMED with ASE, you need to install the python version of plumed and a version of ASE >= 3.23.0. For specific information about the installation of each code, you might need to check the formal instructions of PLUMED and ASE. However, for a quick installation that guaranties to run this tutorial, you can execute the next lines in your linux terminal if you have conda already installed:

# Create an environment
conda create --name plumed-ase
conda activate plumed-ase

# Install py-plumed
conda install -c conda-forge py-plumed -y

# Install ASE
pip install ase
Theory: CVs and MTD →